C PROTEIN DATA BANK SOURCE CODE NAMOD C AUTHOR. Y.BEPPU C ENTRY DATE. 6/88 UNSUPPORTED C LAST REVISION. 4/89 C PURPOSE. BALL-AND-STICK MODEL DISPLAY C LANGUAGE. FORTRAN IV C NOTE. CALL NAMANU TO PRINT MANUAL. C C C SUBROUTINE NAPRIN(CO,IE,NUATOM) 00000010 C ATOMIC COORDINATES AND ATOMIC NUMBER ARE PRINTED OUT. 00000020 DIMENSION CO(3,NUATOM),IE(NUATOM) 00000030 WRITE(6,100) 00000040 100 FORMAT(1H ,///,20X,24HATOMIC COORDINATES BELOW,/) 00000050 N3=NUATOM/3 00000060 DO 10 IA=1,N3 00000070 IA1=IA 00000080 IA2=IA+N3 00000090 IA3=IA2+N3 00000100 WRITE(6,200) IA1,IE(IA1),CO(1,IA1),CO(2,IA1),CO(3,IA1), 00000110 1 IA2,IE(IA2),CO(1,IA2),CO(2,IA2),CO(3,IA2), 00000120 2 IA3,IE(IA3),CO(1,IA3),CO(2,IA3),CO(3,IA3) 00000130 200 FORMAT(1H ,3(1X,2I4,3F9.3,8X) ) 00000140 10 CONTINUE 00000150 MODRED=NUATOM-3*N3 00000160 IF(MODRED.EQ.0) RETURN 00000170 DO 20 IA=1,MODRED 00000180 IIA=IA+IA3 00000190 WRITE(6,300) IIA,IE(IIA),CO(1,IIA),CO(2,IIA),CO(3,IIA) 00000200 300 FORMAT(1H ,89X,2I4,3F9.3) 00000210 20 CONTINUE 00000220 RETURN 00000230 END 00000240 SUBROUTINE NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) 00000250 C MINIMUM AND MAXIMUM VALUES OF X-Y COORDINATES STORED IN DIMENSION-00000260 C CO ARE CALCULATED. 00000270 DIMENSION CO(3,NUATOM) 00000280 XMIN=CO(1,1) 00000290 XMAX=CO(1,1) 00000300 YMIN=CO(2,1) 00000310 YMAX=CO(2,1) 00000320 DO 10 IA=2,NUATOM 00000330 IF(CO(1,IA).LT.XMIN) XMIN=CO(1,IA) 00000340 IF(CO(1,IA).GT.XMAX) XMAX=CO(1,IA) 00000350 IF(CO(2,IA).LT.YMIN) YMIN=CO(2,IA) 00000360 IF(CO(2,IA).GT.YMAX) YMAX=CO(2,IA) 00000370 10 CONTINUE 00000380 RETURN 00000390 END 00000400 SUBROUTINE NACSCA(NUSIDE) 00000410 C CT AND ST FOR DRAWING CIRCLES ARE CALCULATED. 00000420 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00000430 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00000440 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00000450 DTHETA=6.282/FLOAT(NUSIDE) 00000460 CD=COS(DTHETA) 00000470 SD=SIN(DTHETA) 00000480 COSOLD=1.0 00000490 SINOLD=0. 00000500 DO 10 I=1,NUSIDE 00000510 COSTHE=COSOLD*CD-SINOLD*SD 00000520 SINTHE=SINOLD*CD+COSOLD*SD 00000530 CT(I)=COSTHE 00000540 ST(I)=SINTHE 00000550 COSOLD=COSTHE 00000560 10 SINOLD=SINTHE 00000570 RETURN 00000580 END 00000590 SUBROUTINE NACLDI(CO,R,NUATOM,INIATO,LASATO,NUSIDE, 00000600 1 BOND,NUCB,INIBON,LASBON) 00000610 C ATOMIC CIRCLES FROM INIATO TO LASATO AND LINES WHICH REPRESENT 00000620 C BONDS FROM INIBON TO LASBON ARE DISPLAYED WITHOUT HIDDEN LINE ELIM.00000630 DIMENSION CO(3,NUATOM),R(NUATOM),BOND(3,NUCB) 00000640 COMMON/NAINTE/ NO,NUBOND,ITABLE,INDCL 00000650 INDCL=0 00000660 DO 10 IA=INIATO,LASATO 00000670 CALL NACIRC( CO(1,IA),CO(2,IA),R(IA),NUSIDE ) 00000680 10 CONTINUE 00000690 IF(NUBOND.EQ.0) RETURN 00000700 INDCL=1 00000710 NO1I=4*INIBON-3 00000720 NO1L=4*LASBON-3 00000730 DO 20 NN=NO1I,NO1L,4 00000740 CALL NAPLOT(BOND(1,NN),BOND(2,NN),3) 00000750 CALL NAPLOT(BOND(1,NN+1),BOND(2,NN+1),2) 00000760 CALL NAPLOT(BOND(1,NN+2),BOND(2,NN+2),3) 00000770 CALL NAPLOT(BOND(1,NN+3),BOND(2,NN+3),2) 00000780 20 CONTINUE 00000790 RETURN 00000800 END 00000810 SUBROUTINE NALIDI(CO,R,NUATOM,BOND,NUCB,INIBON,LASBON) 00000820 C LINES WHICH REPRESENT BONDS FROM INIBON TO LASBON ARE DISPLAYED 00000830 C WITH HIDDEN LINE ELIMINATION. 00000840 DIMENSION CO(3,NUATOM),R(NUATOM) ,BOND(3,NUCB) 00000850 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00000860 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00000870 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00000880 COMMON/NAINTE/ NO,NUBOND,ITABLE,INDCL 00000890 DIMENSION NN(5),TTT(4),XXXX(4),YYYY(4),ZZZZ(4) 00000900 IF(NUBOND.EQ.0) RETURN 00000910 NO1D=4*INIBON-3 00000920 NO3D=4*LASBON-1 00000930 NUPOI3=NO3D-2 00000940 INDCL=1 00000950 MAXNFR=0 00000960 IND13=1 00000970 DO 10 NO13=NO1D,NO3D,2 00000980 NUFORE=0 00000990 IF(IND13.EQ.1) GO TO 11 00001000 NO1=NO13+1 00001010 NO2=NO13 00001020 ZI1=BOND(3,NO13-2) 00001030 ZF1=BOND(3,NO13) 00001040 IND13=1 00001050 GO TO 12 00001060 11 NO1=NO13 00001070 NO2=NO13+1 00001080 ZI1=BOND(3,NO13) 00001090 ZF1=BOND(3,NO13+2) 00001100 IND13=3 00001110 C ZF1 IS LESS THAN ZI1. 00001120 12 XI1=BOND(1,NO1) 00001130 YI1=BOND(2,NO1) 00001140 XF1=BOND(1,NO2) 00001150 YF1=BOND(2,NO2) 00001160 XIFMAX=XI1 00001170 IF(XF1.GT.XIFMAX) XIFMAX=XF1 00001180 XIFMIN=XI1 00001190 IF(XF1.LT.XIFMIN) XIFMIN=XF1 00001200 YIFMAX=YI1 00001210 IF(YF1.GT.YIFMAX) YIFMAX=YF1 00001220 YIFMIN=YI1 00001230 IF(YF1.LT.YIFMIN) YIFMIN=YF1 00001240 XF1XI1=XF1-XI1 00001250 YF1YI1=YF1-YI1 00001260 ZF1ZI1=ZF1-ZI1 00001270 C HIDDEN BY CIRCLE 00001280 DO 20 IA=1,NUATOM 00001290 IF(CO(3,IA).LT.ZF1) GO TO 20 00001300 IF(XIFMAX.LT.(CO(1,IA)-R(IA))) GO TO 20 00001310 IF(XIFMIN.GT.(CO(1,IA)+R(IA))) GO TO 20 00001320 IF(YIFMAX.LT.(CO(2,IA)-R(IA))) GO TO 20 00001330 IF(YIFMIN.GT.(CO(2,IA)+R(IA))) GO TO 20 00001340 BB=XI1-CO(1,IA) 00001350 DD=YI1-CO(2,IA) 00001360 P=XF1XI1*XF1XI1+YF1YI1*YF1YI1 00001370 Q=XF1XI1*BB+YF1YI1*DD 00001380 S=BB*BB+DD*DD-R(IA)**2 00001390 D4=Q*Q-P*S 00001400 IF(D4.LE.0.0) GO TO 20 00001410 SQRTD4=SQRT(D4) 00001420 IF(P.LT.0.0001) WRITE(6,100) NO13,IA 00001430 100 FORMAT(1H ,/,10X,34HP UNDER FLOW AT SUB. NALIDI NO13=,I4, 00001440 15H IA=,I4,8H ]]]]]) 00001450 T1=-(SQRTD4+Q)/P 00001460 T2= (SQRTD4-Q)/P 00001470 IF(T1.GE.1.0 .OR. T2.LE.0.0) GO TO 20 00001480 C THE PROJECTIVE FIGURE ON X-Y PLANE OF THE LINE NO1-NO2 IS 00001490 C PARTIALLY OR WHOLLY INCLUDED IN THAT OF THE ATOM-IA. 00001500 TI=T1 00001510 TF=T2 00001520 IF(T1.LT.0.0) TI=0.0 00001530 IF(T2.GT.1.0) TF=1.0 00001540 Z1=ZF1ZI1*TI+ZI1 00001550 Z2=ZF1ZI1*TF+ZI1 00001560 VZ1=Z1-CO(3,IA) 00001570 VZ2=Z2-CO(3,IA) 00001580 C IF VZ1 & VZ2 .GE.0.0,THE LINE NO1-NO2 IS OVER THE ATOM IA. 00001590 IF(VZ1.GE.0.0 .AND. VZ2.GE.0.0) GO TO 20 00001600 C IF VZ1 & VZ2.LE.0.0,(T1,T2) IS ENUMERATED AS FORBIDDEN REGION. 00001610 IF(VZ1.LE.0.0 .AND. VZ2.LE.0.0) GO TO 21 00001620 IF(ABS(ZF1ZI1).LT.0.0001) WRITE(6,200) NO13,IA 00001630 200 FORMAT(1H ,/,10X,41HZF1ZI1 UNDER FLOW AT SUB. NALIDI NO13=,I4, 00001640 15H IA=,I4,8H ]]]]]) 00001650 TC=(CO(3,IA)-ZI1)/ZF1ZI1 00001660 IF(VZ1.GT.0.0 .AND. VZ2.LT.0.0) GO TO 22 00001670 C VZ1.LT.0.0 & VZ2.GT.0.0 00001680 C (T1,TC) IS ENUMERATED AS FORBIDDEN REGION. 00001690 TF=TC 00001700 GO TO 21 00001710 C VZ1.GT.0.0 & VZ2.LT.0.0 00001720 C (TC,T2) IS TO BE ENUMERATED AS FORBIDDEN REGION, 00001730 22 TI=TC 00001740 21 NUFORE=NUFORE+1 00001750 IF(NUFORE.GT.50) GO TO 42 00001760 FORINI(NUFORE)=TI 00001770 FORFIN(NUFORE)=TF 00001780 20 CONTINUE 00001790 C HIDDEN BY BOND 00001800 DO 30 N1=1,NUPOI3,4 00001810 C BONDS UNDER THE LINE NO1-NO2 ARE EXCLUDED. 00001820 IF(BOND(3,N1).LT.ZF1) GO TO 30 00001830 N3=N1+2 00001840 IF(N1.EQ.NO13 .OR. N3.EQ.NO13) GO TO 30 00001850 C MOST BONDS WHOSE PROJECTIVE FIGURES ON X-Y PLANE ARE OUTSIDE 00001860 C THE PROJECTIVE FIGURE OF LINE NO1-NO2 ARE EXCLUDED. 00001870 N2=N1+1 00001880 N4=N1+3 00001890 IDIREC=IFIX(BOND(3,N4)) 00001900 GO TO (91,92,93,94,95),IDIREC 00001910 91 IF(BOND(1,N1).GT.XIFMAX) GO TO 30 00001920 IF(BOND(2,N2).LT.YIFMIN) GO TO 30 00001930 IF(BOND(1,N3).LT.XIFMIN) GO TO 30 00001940 IF(BOND(2,N4).GT.YIFMAX) GO TO 30 00001950 GO TO 96 00001960 92 IF(BOND(2,N1).GT.YIFMAX) GO TO 30 00001970 IF(BOND(1,N2).GT.XIFMAX) GO TO 30 00001980 IF(BOND(2,N3).LT.YIFMIN) GO TO 30 00001990 IF(BOND(1,N4).LT.XIFMIN) GO TO 30 00002000 GO TO 96 00002010 93 IF(BOND(1,N1).LT.XIFMIN) GO TO 30 00002020 IF(BOND(2,N2).GT.YIFMAX) GO TO 30 00002030 IF(BOND(1,N3).GT.XIFMAX) GO TO 30 00002040 IF(BOND(2,N4).LT.YIFMIN) GO TO 30 00002050 GO TO 96 00002060 94 IF(BOND(2,N1).LT.YIFMIN) GO TO 30 00002070 IF(BOND(1,N2).LT.XIFMIN) GO TO 30 00002080 IF(BOND(2,N3).GT.YIFMAX) GO TO 30 00002090 IF(BOND(1,N4).GT.XIFMAX) GO TO 30 00002100 GO TO 96 00002110 95 IF(AMIN1(BOND(1,N1),BOND(1,N2),BOND(1,N3),BOND(1,N4)).GT.XIFMAX) 00002120 1 GO TO 30 00002130 IF(AMAX1(BOND(1,N1),BOND(1,N2),BOND(1,N3),BOND(1,N4)).LT.XIFMIN) 00002140 1 GO TO 30 00002150 IF(AMIN1(BOND(2,N1),BOND(2,N2),BOND(2,N3),BOND(2,N4)).GT.YIFMAX) 00002160 1 GO TO 30 00002170 IF(AMAX1(BOND(2,N1),BOND(2,N2),BOND(2,N3),BOND(2,N4)).LT.YIFMIN) 00002180 1 GO TO 30 00002190 C NUMBERING 00002200 96 NN(1)=N1 00002210 NN(2)=N2 00002220 NN(3)=N3 00002230 NN(4)=N4 00002240 NN(5)=N1 00002250 NFOR=0 00002260 DO 31 II=1,4 00002270 NI=NN(II) 00002280 NF=NN(II+1) 00002290 CALL NALILI(XI1,YI1,XF1,YF1,BOND(1,NI),BOND(2,NI), 00002300 1 BOND(1,NF),BOND(2,NF),TT1,TT2,IND,1) 00002310 IF(IND.EQ.0) GO TO 31 00002320 NFOR=NFOR+1 00002330 TTT(NFOR)=TT1 00002340 XXXX(NFOR)=(BOND(1,NF)-BOND(1,NI))*TT2+BOND(1,NI) 00002350 YYYY(NFOR)=(BOND(2,NF)-BOND(2,NI))*TT2+BOND(2,NI) 00002360 III=II 00002370 GO TO (51,52,53,54),III 00002380 51 ZZZZ(NFOR)=BOND(3,N1)+(BOND(3,N3)-BOND(3,N1))*TT2 00002390 GO TO 31 00002400 52 ZZZZ(NFOR)=BOND(3,N3) 00002410 GO TO 31 00002420 53 ZZZZ(NFOR)=BOND(3,N3)+(BOND(3,N1)-BOND(3,N3))*TT2 00002430 GO TO 31 00002440 54 ZZZZ(NFOR)=BOND(3,N1) 00002450 31 CONTINUE 00002460 C GENERALLY NFOR.EQ.0 OR NFOR.GE.2 . 00002470 IF(NFOR.LT.2) GO TO 30 00002480 IF(NFOR.EQ.2.AND.TTT(1).LE.TTT(2)) GO TO 33 00002490 JM=NFOR-1 00002500 DO 32 J=1,JM 00002510 JP=J+1 00002520 DO 32 JJ=JP,NFOR 00002530 IF(TTT(J).LE.TTT(JJ)) GO TO 32 00002540 OLDD=TTT(J) 00002550 TTT(J)=TTT(JJ) 00002560 TTT(JJ)=OLDD 00002570 OLDD=XXXX(J) 00002580 XXXX(J)=XXXX(JJ) 00002590 XXXX(JJ)=OLDD 00002600 OLDD=YYYY(J) 00002610 YYYY(J)=YYYY(JJ) 00002620 YYYY(JJ)=OLDD 00002630 OLDD=ZZZZ(J) 00002640 ZZZZ(J)=ZZZZ(JJ) 00002650 ZZZZ(JJ)=OLDD 00002660 32 CONTINUE 00002670 33 CONTINUE 00002680 TTI=TTT(1) 00002690 TTF=TTT(NFOR) 00002700 IF(TTI.GT.1.0 .OR. TTF.LT.0.0) GO TO 30 00002710 IF(TTI.LT.0.01.AND.TTF.GT.0.99) GO TO 10 00002720 C THE PROJECTIVE FIGURE ON X-Y PLANE OF THE LINE NO1-NO2 IS 00002730 C PARTIALLY OR WHOLLY INCLUDED IN THAT OF THE BOND-NN. 00002740 ZI2=ZZZZ(1) 00002750 ZF2=ZZZZ(NFOR) 00002760 IF(ABS(XF1XI1).LT.ABS(YF1YI1)) GO TO 34 00002770 C PROJECTION ON X-Z PLANE 00002780 CALL NALILI(XI1,ZI1,XF1,ZF1,XXXX(1),ZI2,XXXX(NFOR),ZF2,TT3,D,L,0) 00002790 AI=XXXX(1) 00002800 AF=XXXX(NFOR) 00002810 B1=XF1XI1*TTI+XI1 00002820 B2=XF1XI1*TTF+XI1 00002830 GO TO 35 00002840 C PROJECTION ON Y-Z PLANE 00002850 34 CALL NALILI(YI1,ZI1,YF1,ZF1,YYYY(1),ZI2,YYYY(NFOR),ZF2,TT3,D,L,0) 00002860 AI=YYYY(1) 00002870 AF=YYYY(NFOR) 00002880 B1=YF1YI1*TTI+YI1 00002890 B2=YF1YI1*TTF+YI1 00002900 35 CONTINUE 00002910 AFAI=AF-AI 00002920 ZF2ZI2=ZF2-ZI2 00002930 IF(ABS(AFAI).LT.0.001*ABS(ZF2ZI2)) GO TO 30 00002940 IF(ABS(AFAI).LT.0.00001) WRITE(6,300) NO13,N1 00002950 300 FORMAT(1H ,/,10X,38HAFAI UNDER FLOW AT SUB. NALIDI NO13=,I4, 00002960 16H N1=,I4,8H ]]]]]) 00002970 SS=ZF2ZI2/AFAI 00002980 Z1=ZF1ZI1*TTI+ZI1 00002990 Z2=ZF1ZI1*TTF+ZI1 00003000 VZ1=Z1-ZI2-SS*(B1-AI) 00003010 VZ2=Z2-ZI2-SS*(B2-AI) 00003020 IF(VZ1.GE.0.0 .AND. VZ2.GE.0.0) GO TO 30 00003030 IF(VZ1.GT.0.0 .AND. VZ2.LT.0.0) GO TO 36 00003040 IF(VZ1.LE.0.0 .AND. VZ2.LE.0.0) GO TO 37 00003050 IF(TTF.LT.1.00001) TTF=TT3 00003060 GO TO 37 00003070 36 IF(TTI.GT.-0.00001) TTI=TT3 00003080 37 NUFORE=NUFORE+1 00003090 IF(NUFORE.GT.50) GO TO 42 00003100 FORINI(NUFORE)=TTI 00003110 FORFIN(NUFORE)=TTF 00003120 30 CONTINUE 00003130 C DRAW THIS LINE 00003140 42 IF(NUFORE.EQ.0) GO TO 40 00003150 CALL NAPARM(NUFORE,NUALRE,1.0) 00003160 IF(NUALRE.EQ.0) GO TO 10 00003170 DO 41 IBON=1,NUALRE 00003180 XXXI=XF1XI1*ALLINI(IBON)+XI1 00003190 YYYI=YF1YI1*ALLINI(IBON)+YI1 00003200 XXXF=XF1XI1*ALLFIN(IBON)+XI1 00003210 YYYF=YF1YI1*ALLFIN(IBON)+YI1 00003220 CALL NAPLOT(XXXI,YYYI,3) 00003230 CALL NAPLOT(XXXF,YYYF,2) 00003240 41 CONTINUE 00003250 GO TO 10 00003260 40 CALL NAPLOT(XI1,YI1,3) 00003270 CALL NAPLOT(XF1,YF1,2) 00003280 IF(NUFORE.GT.MAXNFR) MAXNFR=NUFORE 00003290 10 CONTINUE 00003300 IF(MAXNFR.GT.49) WRITE(6,500) 00003310 500 FORMAT(1H ,/,10X,50HHIDDEN LINE ELIMINATION IS NOT PERFECTLY PERFO00003320 1RMED,/,10X,48HBY LACK OF DIMENSION IN SUB. NAPARM-NALIDI ]]]]]) 00003330 RETURN 00003340 END 00003350 SUBROUTINE NACIRC(X0,Y0,R,NUSIDE) 00003360 C CIRCLE IS DRAWN. 00003370 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00003380 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00003390 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00003400 CALL NAPLOT(X0+R,Y0,3) 00003410 DO 10 I=1,NUSIDE 00003420 X=R*CT(I)+X0 00003430 Y=R*ST(I)+Y0 00003440 CALL NAPLOT(X,Y,2) 00003450 10 CONTINUE 00003460 RETURN 00003470 END 00003480 SUBROUTINE NAARC(XO,YO,R,THETAI,THETAF) 00003490 C ARC IS DRAWN. 00003500 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00003510 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00003520 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00003530 THEINI=THETAI+0.01 00003540 THEFIN=THETAF-0.01 00003550 II=IFIX((THEFIN-THEINI)/DTHETA) 00003560 SINOLD=SIN(THEINI) 00003570 COSOLD=COS(THEINI) 00003580 XINI=R*COSOLD+XO 00003590 YINI=R*SINOLD+YO 00003600 XFIN=R*COS(THEFIN)+XO 00003610 YFIN=R*SIN(THEFIN)+YO 00003620 IF(II.GT.0) GO TO 20 00003630 CALL NAPLOT(XINI,YINI,3) 00003640 CALL NAPLOT(XFIN,YFIN,2) 00003650 RETURN 00003660 20 CALL NAPLOT(XINI,YINI,3) 00003670 DO 10 I=1,II 00003680 SINTHE=SINOLD*CD+COSOLD*SD 00003690 COSTHE=COSOLD*CD-SINOLD*SD 00003700 XR=R*COSTHE+XO 00003710 YR=R*SINTHE+YO 00003720 CALL NAPLOT(XR,YR,2) 00003730 SINOLD=SINTHE 00003740 10 COSOLD=COSTHE 00003750 CALL NAPLOT(XFIN,YFIN,2) 00003760 RETURN 00003770 END 00003780 SUBROUTINE NACICI(JA,JB,D2D2AB,FTHINI,FTHFIN,CO,R,NUATOM) 00003790 C THE HIDDEN REGION OF CIRCLE-JB BY CIRCLE-JA IS CALCULATED. 00003800 DIMENSION CO(3,NUATOM),R(NUATOM) 00003810 C COZ(JA).GT.COZ(JB) 00003820 XV=CO(1,JA)-CO(1,JB) 00003830 YV=CO(2,JA)-CO(2,JB) 00003840 CALL NAXYTH(XV,YV,THETA) 00003850 D2JAJB=SQRT(D2D2AB) 00003860 DENOMI=2.*R(JB)*D2JAJB 00003870 IF(DENOMI.LT.0.00001) WRITE(6,100) JA,JB 00003880 100 FORMAT(1H ,/,10X,38HDENOMI UNDER FLOW AT SUB. NACICI JA=,I4, 00003890 15H JB=,I4,8H ]]]]]) 00003900 COSTH1=(D2D2AB+R(JB)**2-R(JA)**2)/DENOMI 00003910 IF(ABS(COSTH1).GE.1.) COSTH1=SIGN(1.,COSTH1) 00003920 THETA1=ACOS(COSTH1) 00003930 FTHINI=THETA-THETA1 00003940 FTHFIN=THETA+THETA1 00003950 IF(FTHINI.GT.0.0) GO TO 10 00003960 FTHINI=FTHINI+6.283186 00003970 10 IF(FTHFIN.LT.6.283187) RETURN 00003980 FTHFIN=FTHFIN-6.283186 00003990 RETURN 00004000 END 00004010 SUBROUTINE NATTHE(IA,I,T,THETA,CO,NUATOM) 00004020 C CROSSPOINT BETWEEN CIRCLE-IA AND LINE-I IS CALCULATED . 00004030 DIMENSION CO(3,NUATOM) 00004040 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00004050 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00004060 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00004070 X=(XREC(I+1)-XREC(I))*T+XREC(I) 00004080 Y=(YREC(I+1)-YREC(I))*T+YREC(I) 00004090 X=X-CO(1,IA) 00004100 Y=Y-CO(2,IA) 00004110 CALL NAXYTH(X,Y,THETA) 00004120 RETURN 00004130 END 00004140 SUBROUTINE NAXYTH(X,Y,THETA) 00004150 C ANGLE THETA IS CALCULATED WHEN THE POINT(X,Y) ON A CIRCLE IS GIVEN00004160 C THE CIRCLE IS REPRESENTED BY FOLLOWING FORMULA; 00004170 C X=R*COS(THETA) Y=R*SIN(THETA) 00004180 IF(ABS(X).LT.0.0001) GO TO 10 00004190 THETA=ATAN(Y/X) 00004200 IF(X.GT.0.0) GO TO 20 00004210 THETA=THETA+3.141593 00004220 RETURN 00004230 20 IF(Y.LT.0.0) GO TO 30 00004240 RETURN 00004250 30 THETA=THETA+6.283185 00004260 RETURN 00004270 10 IF(Y.LT.0.0) GO TO 40 00004280 THETA=1.570796 00004290 RETURN 00004300 40 THETA=4.712389 00004310 RETURN 00004320 END 00004330 SUBROUTINE NACILI(IA,I,TS,TL,IND,CO,R,NUATOM) 00004340 C IND IS THE NUMBER OF CROSSPOINTS BETWEEN CIRCLE-IA AND LINE-I. 00004350 DIMENSION CO(3,NUATOM),R(NUATOM) 00004360 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00004370 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00004380 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00004390 X21=XREC(I+1)-XREC(I) 00004400 Y21=YREC(I+1)-YREC(I) 00004410 X1A=XREC(I)-CO(1,IA) 00004420 Y1A=YREC(I)-CO(2,IA) 00004430 AA=X21*X21+Y21*Y21 00004440 BB=X1A*X21+Y1A*Y21 00004450 CC=X1A*X1A+Y1A*Y1A-R(IA)**2 00004460 DISCRI=BB*BB-AA*CC 00004470 IF(DISCRI.GT.0.0) GO TO 10 00004480 IND=0 00004490 RETURN 00004500 10 SQRTD=SQRT(DISCRI) 00004510 IF(AA.LT.0.0001) GO TO 60 00004520 TS=-(SQRTD+BB)/AA 00004530 TL= (SQRTD-BB)/AA 00004540 IF(TS.LT.TL) GO TO 50 00004550 TTT=TS 00004560 TS=TL 00004570 TL=TTT 00004580 50 IF(TS.GT.1.0 .OR. TL.LT.0.0) GO TO 40 00004590 IF(TS.LT.0.0 .AND. TL.GT.1.0) GO TO 40 00004600 IF(TS.GE.0.0 .AND. TL.LE.1.0) GO TO 30 00004610 IND=1 00004620 IF(TL.LT.1.0) GO TO 20 00004630 RETURN 00004640 20 TS=TL 00004650 RETURN 00004660 30 IND=2 00004670 RETURN 00004680 60 WRITE(6,100) IA,I 00004690 100 FORMAT(1H ,/,10X,34HAA UNDER FLOW AT SUB. NACILI IA=,I4,5H I=,00004700 1I4,8H ]]]]]) 00004710 40 IND=0 00004720 RETURN 00004730 END 00004740 SUBROUTINE NAXYIN(X,Y,INOUT) 00004750 C IF POINT(X,Y) IS IN THE TRAPEZOID,INOUT=1. 00004760 C IF POINT(X,Y) IS OUTSIDE THE TRAPEZOID,INOUT=0. 00004770 C COORDINATES OF THE TRAPEZOID ARE STORED IN XREC AND YREC. 00004780 C NUMBERING 00004790 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00004800 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00004810 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00004820 INOUT=0 00004830 AX=X-XREC(1) 00004840 AY=Y-YREC(1) 00004850 BX=XREC(2)-XREC(1) 00004860 BY=YREC(2)-YREC(1) 00004870 ABZ=AX*BY-BX*AY 00004880 IF(ABZ.LT.-0.000001) RETURN 00004890 AX=X-XREC(3) 00004900 AY=Y-YREC(3) 00004910 BX=XREC(4)-XREC(3) 00004920 BY=YREC(4)-YREC(3) 00004930 ABZ=AX*BY-BX*AY 00004940 IF(ABZ.LT.-0.000001) RETURN 00004950 AX=X-XREC(2) 00004960 AY=Y-YREC(2) 00004970 BX=XREC(3)-XREC(2) 00004980 BY=YREC(3)-YREC(2) 00004990 ABZ=AX*BY-BX*AY 00005000 IF(ABZ.LT.-0.000001) RETURN 00005010 AX=X-XREC(4) 00005020 AY=Y-YREC(4) 00005030 BX=XREC(5)-XREC(4) 00005040 BY=YREC(5)-YREC(4) 00005050 ABZ=AX*BY-BX*AY 00005060 IF(ABZ.LT.-0.000001) RETURN 00005070 INOUT=1 00005080 RETURN 00005090 END 00005100 SUBROUTINE NAPARM(NUFORE,NUALRE,PARFIN) 00005110 C BASIC SUBROUTINE FOR HIDDEN LINE ELIMINATION. 00005120 C USED PARAMETER FOR LINE IS T0 X=(XB-XA)*T+XA,Y=(YB-YA)*T+YA ,0 00007810 C ATOMS ARE REPRESENTED BY CIRCLES. 00007820 C BONDS ARE REPRESENTED BY TWO LINES WHICH ARE IDENTICAL WITH 00007830 C THE TWO NON-PARALLEL SIDES OF ISOSCELES TRAPEZOIDS. 00007840 C NUCB IS NUMBER OF COLUMNS OF THE ARRAY BOND ,AND ONE FOURTH OF 00007850 C NUCB CORRESPONDS TO THE MAXIMUM NUMBER OF BONDS TO BE DRAWN. 00007860 C 00007870 C THE 2-ND DIMENSION OF ARRAY-CO AND THE DIMENSION OF ARRAY-R MUST 00007880 C BE GREATER THAN (NUATOM+1) IN THE MAIN-PROGRAMS FOR VERSION-3. 00007890 C THIS IS THE ONLY DIFFERENCE BETWEEN VERSION-1 AND VERSION-3 FOR 00007900 C USER. ]]]]]] 00007910 C 00007920 DIMENSION CO(3,NNATOM),IE(NNATOM),R(NNATOM) ,BOND(3,NUCB) 00007930 DIMENSION IABMAK(2,NNMAKE),IABCUT(2,NNCUT) 00007940 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00007950 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00007960 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00007970 COMMON/NAINTE/ NO,NUBOND,ITABLE,INDCL 00007980 DATA INDEX/0/ 00007990 NUATOM=NNATOM 00008000 MANUPB=NUCB 00008010 NUMAKE=NNMAKE 00008020 NUCUT=NNCUT 00008030 WRITE(6,100) PERS,THICK,HIDDEN,NUSID 00008040 100 FORMAT(1H / 10X,5HPERS=,F8.3,8H THICK=,F8.3,9H HIDDEN=,F8.3, 00008050 19H NUSIDE=,I4) 00008060 THICK3=0.8*THICK 00008070 IF(THICK3.LT.0.0) GO TO 25 00008080 ZMIN=CO(3,1) 00008090 ZMAX=CO(3,1) 00008100 DO 10 IA=2,NUATOM 00008110 IF(CO(3,IA).LT.ZMIN) ZMIN=CO(3,IA) 00008120 IF(CO(3,IA).GT.ZMAX) ZMAX=CO(3,IA) 00008130 10 CONTINUE 00008140 R(1)=ZMIN 00008150 R(2)=ZMAX 00008160 DO 20 IA=1,NUATOM 00008170 20 CO(3,IA)=CO(3,IA)-ZMIN 00008180 ZMAX=ZMAX-ZMIN 00008190 IF(ABS(ZMAX).LT.0.01) ZMAX=0.1 00008200 A=0.2*PERS/ZMAX 00008210 NUSIDE=NUSID 00008220 CALL NACSCA(NUSIDE) 00008230 IF(PERS.GT.0.0) CALL NARACA(CO,IE,R,NUATOM,A) 00008240 COEFF1=1.28*THICK3*A 00008250 COEFF2=0.20*THICK3 00008260 25 COEFF3=1.55*THICK3 00008270 DLIM=DDLIM 00008280 DLIM2=DLIM*DLIM 00008290 IF(INDEX.EQ.0) ITABLE=0 00008300 CALL NAAPSE(CO,IE,R,NUATOM,1,NUATOM, 00008310 1 BOND,MANUPB,0,NUCAPA,IABMAK,NUMAKE,IABCUT,NUCUT) 00008320 NUBOND=NUCAPA 00008330 IF(THICK3.LT.0.0) RETURN 00008340 IF(IFIX(HIDDEN).EQ.1) GO TO 40 00008350 CALL NACLDI(CO,R,NUATOM,1,NUATOM,NUSIDE,BOND,MANUPB,1,NUBOND) 00008360 GO TO 30 00008370 40 CALL NACIDI(CO,R,NUATOM,1,NUATOM,NUSIDE,BOND,MANUPB) 00008380 CALL NALIDI(CO,R,NUATOM,BOND,MANUPB,1,NUBOND) 00008390 30 CONTINUE 00008400 DO 50 IA=1,NUATOM 00008410 50 CO(3,IA)=CO(3,IA)+ZMIN 00008420 IF(INDEX.EQ.0) WRITE(6,200) 00008430 200 FORMAT(1H0 / 4X,100(1H+) / 4X,100H+ PROGRAM-NAME : NAMOD(NAGOYA M00008440 1OLECULAR DISPLAY) (VERSION-3,LEVEL-5) MODIFIED ON 1988.05.28 00008450 2 +, / 4X,100H+ REFERENCE : Y.BEPPU, QUANTUM CHEMISTRY PROG00008460 3RAM EXCHANGE, NO.370 (1979) + / 4X,100(1H+) 00008470 4 // 00008480 5 )00008490 C VERSION-1,LEVEL-1 WAS DEVELOPED ON 1978.04.08 00008500 C VERSION-1,LEVEL-5 WAS DEVELOPED ON 1980.02.15 00008510 C VERSION-3,LEVEL-1 WAS DEVELOPED ON 1985.12.08 00008520 C VERSION-3,LEVEL-5 WAS DEVELOPED ON 1988.05.28 00008530 INDEX=1 00008540 RETURN 00008550 END 00008560 SUBROUTINE NARACA(CO,IE,R,NUATOM,A) 00008570 C RADII OF CIRCLES WHICH REPRESENT ATOMS ARE CALCULATED. 00008580 C THIS IS FOR PLANAR MOLECULE 00008590 DIMENSION CO(3,NUATOM),IE(NUATOM),R(NUATOM) 00008600 ZMIN=R(1) 00008610 ZMAX=R(2) 00008620 B=0.185*1.5 00008630 IF(ABS(ZMAX-ZMIN).LT.0.0001) B=0.30 00008640 DO 10 IA=1,NUATOM 00008650 R(IA)=A*CO(3,IA)+B 00008660 IF(IE(IA).EQ.1) R(IA)=0.5*R(IA) 00008670 10 CONTINUE 00008680 RETURN 00008690 END 00008700 SUBROUTINE NAAPSE(CO,IE,R,NNATOM,IAINI,IAFIN,BOND,NUCB, 00008710 1 NUSAPB,NUSAPA,IABMAK,NUMAKE,IABCUT,NNCUT) 00008720 C BOND-MAKING ATOM-PAIRS ARE SELECTED. 00008730 C NUSAPB IS NUMBER OF SELECTED ATOM-PAIRS BEFORE THIS SUB. IS CALLED00008740 C NUSAPB IS NUMBER OF SELECTED ATOM-PAIRS AFTER THIS SUB. IS CALLED00008750 C BONDS BETWEEN HYDROGEN-ATOMS ARE INHIBITED. <-----V.3. 00008760 DIMENSION CO(3,NNATOM),IE(NNATOM),R(NNATOM), BOND(3,NUCB) 00008770 DIMENSION IABMAK(2,NUMAKE),IABCUT(2,NNCUT) 00008780 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00008790 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00008800 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00008810 COMMON/NAINTE/ NO,NUBOND,ITABLE,INDCL 00008820 IF(ITABLE.EQ.1) WRITE(6,100) 00008830 100 FORMAT(1H0 / 20X,16HBOND-TABLE BELOW / 20X,105H (FOR EXAMPLE, ' 500008840 16=( 12, 36)' INDICATES THAT 56-TH BOND IS FORMED BETWEEN 12-TH A00008850 2TOM AND 36-TH ATOM ) /) 00008860 NUATOM=NNATOM 00008870 MANUPB=NUCB 00008880 NUCUT=NNCUT 00008890 NO=4*NUSAPB 00008900 INIFIN=IAFIN-IAINI 00008910 IF(INIFIN.LT.1) GO TO 1040 00008920 IAFIN1=IAFIN-1 00008930 IF(DLIM.LT.0.0) GO TO 1025 00008940 C 00008950 DO 1010 IA=IAINI,IAFIN1 00008960 IA1=IA+1 00008970 DO 1020 IB=IA1,IAFIN 00008980 IF(NUMAKE.EQ.0) GO TO 30 00008990 DO 20 L=1,NUMAKE 00009000 IF( IA.EQ.IABMAK(1,L) .AND. IB.EQ.IABMAK(2,L)) GO TO 21 00009010 20 CONTINUE 00009020 GO TO 30 00009030 21 D2D2AB=(CO(1,IA)-CO(1,IB))**2+(CO(2,IA)-CO(2,IB))**2 00009040 GO TO 31 00009050 30 DX=ABS(CO(1,IA)-CO(1,IB)) 00009060 IF(DX.GT.DLIM) GO TO 1020 00009070 DY=ABS(CO(2,IA)-CO(2,IB)) 00009080 IF(DY.GT.DLIM) GO TO 1020 00009090 DZ=ABS(CO(3,IA)-CO(3,IB)) 00009100 IF(DZ.GT.DLIM) GO TO 1020 00009110 D2D2AB=DX*DX+DY*DY 00009120 D3D3AB=D2D2AB+DZ*DZ 00009130 IF(D3D3AB.GT.DLIM2) GO TO 1020 00009140 IF( IE(IA).EQ.1 .AND. IE(IB).EQ.1 ) GO TO 1020 00009150 31 KA=IA 00009160 KB=IB 00009170 CALL NAPOCA(KA,KB,CO,IE,R,NUATOM,BOND,MANUPB,D2D2AB, 00009180 1 IABCUT,NUCUT) 00009190 1020 CONTINUE 00009200 1010 CONTINUE 00009210 GO TO 1040 00009220 C 00009230 1025 CONTINUE 00009240 DO 1030 IA=IAINI,IAFIN1 00009250 KA=IA 00009260 KB=IA+1 00009270 D2D2AB=(CO(1,KA)-CO(1,KB))**2+(CO(2,KA)-CO(2,KB))**2 00009280 CALL NAPOCA(KA,KB,CO,IE,R,NUATOM,BOND,MANUPB,D2D2AB, 00009290 1 IABCUT,NUCUT) 00009300 1030 CONTINUE 00009310 IF(NUMAKE.EQ.0) GO TO 1040 00009320 DO 40 L=1,NUMAKE 00009330 KA=IABMAK(1,L) 00009340 KB=IABMAK(2,L) 00009350 D2D2AB=(CO(1,KA)-CO(1,KB))**2+(CO(2,KA)-CO(2,KB))**2 00009360 CALL NAPOCA(KA,KB,CO,IE,R,NUATOM,BOND,MANUPB,D2D2AB, 00009370 1 IABCUT,NUCUT) 00009380 40 CONTINUE 00009390 C 00009400 1040 NUSAPA=NO/4 00009410 NNBOND=NUSAPA-NUSAPB 00009420 WRITE(6,200) DLIM,NUMAKE,NUCUT,NNBOND 00009430 200 FORMAT(1H / 20X,5HDLIM=,F8.3,9H NUMAKE=,I4,8H NUCUT=,I4,10X, 00009440 116HNUMBER OF BONDS=,I6) 00009450 RETURN 00009460 END 00009470 SUBROUTINE NAPOCA(IA,IB,CO,IE,R,NUATOM,BOND,NUCB,D2D2AB, 00009480 1 IABCUT,NUCUT) 00009490 C COORDINATES OF INITIAL AND FINAL POINTS OF THE LINES 00009500 C WHICH REPRESENT THE BONDS ARE CALCULATED. 00009510 C THIS IS IMPROVED BY PROF.H.NAKANO(HIMEJI INSTITUTE OF TECHNOLOGY) 00009520 C ON NOVEMBER 1978 00009530 C IA 00010620 DIMENSION CO(3,NUATOM),R(NUATOM) ,BOND(3,NUCB) 00010630 DIMENSION THETA(8),TT(8) 00010640 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) ,00010650 1 XREC(5),YREC(5), CT(50),ST(50),DTHETA,CD,SD ,00010660 2 A,COEFF1,COEFF2,COEFF3,DLIM,DLIM2 00010670 COMMON/NAINTE/ NO,NUBOND,ITABLE,INDCL 00010680 C 00010690 NNATOM=NUATOM 00010700 INDCL=0 00010710 MAXNFR=0 00010720 NUPOI3=4*NUBOND-3 00010730 C 00010740 RMIN=R(1) 00010750 DO 11 IA=2,NUATOM 00010760 IF(R(IA).LT.RMIN) RMIN=R(IA) 00010770 11 CONTINUE 00010780 C 00010790 DO 1000 MODE=1,2 00010800 IF(MODE.EQ.1) LBINI=INIATO 00010810 IF(MODE.EQ.1) LBFIN=LASATO 00010820 IF(MODE.EQ.2) LBINI=1 00010830 IF(MODE.EQ.2) LBFIN=NUBOND 00010840 DO 10 LB=LBINI,LBFIN 00010850 JB=LB 00010860 KB=JB 00010870 NUFORE=0 00010880 IF(MODE.EQ.1) GO TO 13 00010890 C A CIRCLE-JB WHICH CONTAINS THE EDGE-LINE IS DEFINED 00010900 JB=NUATOM+1 00010910 KB=JB 00010920 NE2=4*LB-2 00010930 COPHAI=BOND(3,NE2) 00010940 IF(COPHAI.GE.0.985) GO TO 10 00010950 NE1=NE2-1 00010960 NE3=NE1+2 00010970 NE4=NE1+3 00010980 AA2=(BOND(1,NE2)-BOND(1,NE3))**2 + (BOND(2,NE2)-BOND(2,NE3))**2 00010990 AA=0.5*SQRT(AA2) 00011000 BB=AA*SQRT(1.-COPHAI**2) 00011010 RR=0.5*(AA*AA+BB*BB)/BB 00011020 BX=0.5*( BOND(1,NE2)+BOND(1,NE3) ) 00011030 BY=0.5*( BOND(2,NE2)+BOND(2,NE3) ) 00011040 AX=0.5*( BOND(1,NE1)+BOND(1,NE4) ) 00011050 AY=0.5*( BOND(2,NE1)+BOND(2,NE4) ) 00011060 ABLENG=SQRT( (AX-BX)**2 + (AY-BY)**2 ) 00011070 TC=(RR-BB)/ABLENG 00011080 CO(1,JB)=BX + TC*(AX-BX) 00011090 CO(2,JB)=BY + TC*(AY-BY) 00011100 CO(3,JB)=BOND(3,NE3) 00011110 R(JB)=RR 00011120 NEWSID=FLOAT(NUSIDE-8)*RR/RMIN + 8. 00011130 IF(R(JB).LT.RMIN) CALL NACSCA(NEWSID) 00011140 IF(R(JB).GE.RMIN) CALL NACSCA(NUSIDE) 00011150 C A DUMMY ARC OF THE CIRCLE-JB IS HIDDEN 00011160 CALL NAXYTH(BOND(1,NE2)-CO(1,JB),BOND(2,NE2)-CO(2,JB),PHI2) 00011170 CALL NAXYTH(BOND(1,NE3)-CO(1,JB),BOND(2,NE3)-CO(2,JB),PHI3) 00011180 NUFORE=NUFORE+1 00011190 IF(NUFORE.GT.50) GO TO 40 00011200 IF(PHI2.GT.PHI3) GO TO 12 00011210 FORINI(NUFORE)=PHI2 00011220 FORFIN(NUFORE)=PHI3 00011230 GO TO 13 00011240 12 FORINI(NUFORE)=0. 00011250 FORFIN(NUFORE)=PHI3 00011260 NUFORE=NUFORE+1 00011270 IF(NUFORE.GT.50) GO TO 40 00011280 FORINI(NUFORE)=PHI2 00011290 FORFIN(NUFORE)=6.28318 00011300 C 00011310 13 CONTINUE 00011320 C HIDDEN BY CIRCLES 00011330 DO 20 JA=1,NUATOM 00011340 IF(CO(3,JA).LT.CO(3,JB)) GO TO 20 00011350 IF(MODE.EQ.1 .AND. JA.EQ.JB) GO TO 20 00011360 RSUM=R(JA)+R(JB) 00011370 DX=CO(1,JA)-CO(1,JB) 00011380 IF(ABS(DX).GT.RSUM) GO TO 20 00011390 DY=CO(2,JA)-CO(2,JB) 00011400 IF(ABS(DY).GT.RSUM) GO TO 20 00011410 D2D2AB=DX*DX+DY*DY 00011420 RSUM2=RSUM*RSUM 00011430 IF(D2D2AB.GT.RSUM2) GO TO 20 00011440 RDEF=R(JA)-R(JB) 00011450 IF( (RDEF*RDEF).LT.D2D2AB ) GO TO 21 00011460 C ( D2(JA,JB).LE.RDEF ) 00011470 IF( R(JB).GT.R(JA) ) GO TO 20 00011480 GO TO 10 00011490 21 CONTINUE 00011500 NUFORE=NUFORE+1 00011510 IF(NUFORE.GT.50) GO TO 40 00011520 KA=JA 00011530 CALL NACICI(KA,KB,D2D2AB,FORINI(NUFORE),FORFIN(NUFORE), 00011540 1 CO,R,NNATOM) 00011550 20 CONTINUE 00011560 C HIDDEN BY BONDS 00011570 IF(NUBOND.EQ.0) GO TO 40 00011580 COXPR=CO(1,JB)+R(JB) 00011590 COXMR=CO(1,JB)-R(JB) 00011600 COYPR=CO(2,JB)+R(JB) 00011610 COYMR=CO(2,JB)-R(JB) 00011620 DO 30 NO1=1,NUPOI3,4 00011630 C BONDS UNDER THE ATOM-JB ARE EXCLUDED. 00011640 IF(CO(3,JB).GT.BOND(3,NO1)) GO TO 30 00011650 NO2=NO1+1 00011660 C THE HORIZENTAL BONDS BELONGING TO THE ATOM-JB ARE EXCLUDED. 00011670 IF(MODE.EQ.1 .AND. JB.EQ.IFIX(BOND(3,NO2))) GO TO 30 00011680 NO3=NO1+2 00011690 NO4=NO1+3 00011700 C MOST BONDS WHOSE PROJECTIVE FIGURES ON X-Y PLANE ARE OUTSIDE 00011710 C THE PROJECTIVE FIGURE OF ATOM-JB ARE EXCLUDED. 00011720 IDIREC=IFIX(BOND(3,NO4)) 00011730 GO TO (91,92,93,94,95),IDIREC 00011740 91 IF(BOND(1,NO1).GT.COXPR) GO TO 30 00011750 IF(BOND(2,NO2).LT.COYMR) GO TO 30 00011760 IF(BOND(1,NO3).LT.COXMR) GO TO 30 00011770 IF(BOND(2,NO4).GT.COYPR) GO TO 30 00011780 GO TO 96 00011790 92 IF(BOND(2,NO1).GT.COYPR) GO TO 30 00011800 IF(BOND(1,NO2).GT.COXPR) GO TO 30 00011810 IF(BOND(2,NO3).LT.COYMR) GO TO 30 00011820 IF(BOND(1,NO4).LT.COXMR) GO TO 30 00011830 GO TO 96 00011840 93 IF(BOND(1,NO1).LT.COXMR) GO TO 30 00011850 IF(BOND(2,NO2).GT.COYPR) GO TO 30 00011860 IF(BOND(1,NO3).GT.COXPR) GO TO 30 00011870 IF(BOND(2,NO4).LT.COYMR) GO TO 30 00011880 GO TO 96 00011890 94 IF(BOND(2,NO1).LT.COYMR) GO TO 30 00011900 IF(BOND(1,NO2).LT.COXMR) GO TO 30 00011910 IF(BOND(2,NO3).GT.COYPR) GO TO 30 00011920 IF(BOND(1,NO4).GT.COXPR) GO TO 30 00011930 GO TO 96 00011940 95 IF(AMIN1(BOND(1,NO1),BOND(1,NO2),BOND(1,NO3),BOND(1,NO4)).GT. 00011950 1 COXPR) GO TO 30 00011960 IF(AMAX1(BOND(1,NO1),BOND(1,NO2),BOND(1,NO3),BOND(1,NO4)).LT. 00011970 1 COXMR) GO TO 30 00011980 IF(AMIN1(BOND(2,NO1),BOND(2,NO2),BOND(2,NO3),BOND(2,NO4)).GT. 00011990 1 COYPR) GO TO 30 00012000 IF(AMAX1(BOND(2,NO1),BOND(2,NO2),BOND(2,NO3),BOND(2,NO4)).LT. 00012010 1 COYMR) GO TO 30 00012020 96 ZL=BOND(3,NO1) 00012030 ZS=BOND(3,NO3) 00012040 IF(ABS(ZL-ZS).GT.0.0001) GO TO 97 00012050 DD1=(CO(1,JB)-BOND(1,NO1))**2+(CO(2,JB)-BOND(2,NO1))**2 00012060 DD4=(CO(1,JB)-BOND(1,NO4))**2+(CO(2,JB)-BOND(2,NO4))**2 00012070 R2=R(JB)**2 00012080 IF(ABS(DD1-R2).LT.1.E-5.AND.ABS(DD4-R2).LT.1.E-5) GO TO 30 00012090 GO TO 31 00012100 97 IF(CO(3,JB).LT.ZS) GO TO 31 00012110 TCROS=(ZL-CO(3,JB))/(ZL-ZS) 00012120 XREC(1)=BOND(1,NO1) 00012130 XREC(5)=BOND(1,NO1) 00012140 YREC(1)=BOND(2,NO1) 00012150 YREC(5)=BOND(2,NO1) 00012160 XREC(2)=(BOND(1,NO2)-BOND(1,NO1))*TCROS+BOND(1,NO1) 00012170 YREC(2)=(BOND(2,NO2)-BOND(2,NO1))*TCROS+BOND(2,NO1) 00012180 XREC(3)=(BOND(1,NO3)-BOND(1,NO4))*TCROS+BOND(1,NO4) 00012190 YREC(3)=(BOND(2,NO3)-BOND(2,NO4))*TCROS+BOND(2,NO4) 00012200 XREC(4)=BOND(1,NO4) 00012210 YREC(4)=BOND(2,NO4) 00012220 GO TO 32 00012230 31 XREC(1)=BOND(1,NO1) 00012240 XREC(5)=BOND(1,NO1) 00012250 YREC(1)=BOND(2,NO1) 00012260 YREC(5)=BOND(2,NO1) 00012270 XREC(2)=BOND(1,NO2) 00012280 YREC(2)=BOND(2,NO2) 00012290 XREC(3)=BOND(1,NO3) 00012300 YREC(3)=BOND(2,NO3) 00012310 XREC(4)=BOND(1,NO4) 00012320 YREC(4)=BOND(2,NO4) 00012330 32 CONTINUE 00012340 NFOR=0 00012350 DO 33 II=1,4 00012360 I=II 00012370 CALL NACILI(KB,I,T1,T2,IND,CO,R,NNATOM) 00012380 C IF IND=0,THE LINE I-(I+1) IS INCLUDED IN OR IS OUTSIDE CIRCLE-JB 00012390 IF(IND.EQ.0) GO TO 33 00012400 IF(IND.EQ.1) GO TO 34 00012410 NFOR=NFOR+1 00012420 CALL NATTHE(KB,I,T1,THETA(NFOR),CO,NNATOM) 00012430 NFOR=NFOR+1 00012440 CALL NATTHE(KB,I,T2,THETA(NFOR),CO,NNATOM) 00012450 GO TO 33 00012460 34 NFOR=NFOR+1 00012470 CALL NATTHE(KB,I,T1,THETA(NFOR),CO,NNATOM) 00012480 33 CONTINUE 00012490 C IF NFOR=0,THERE IS NO CROSSPOINTS. 00012500 IF(NFOR.EQ.0) GO TO 38 00012510 C THERE IS AT LEAST ONE CROSSPOINT. 00012520 IF(NFOR.EQ.1) GO TO 30 00012530 JM=NFOR-1 00012540 DO 35 J=1,JM 00012550 JP=J+1 00012560 DO 35 JJ=JP,NFOR 00012570 IF(THETA(J).LT.THETA(JJ)) GO TO 35 00012580 OLD=THETA(J) 00012590 THETA(J)=THETA(JJ) 00012600 THETA(JJ)=OLD 00012610 35 CONTINUE 00012620 C NN IS THE NUMBER OF CROSSPOINTS. 00012630 C NN.LE.NFOR 00012640 NN=1 00012650 TT(1)=THETA(1) 00012660 DO 36 K=1,JM 00012670 ABSTHE=ABS(THETA(K)-THETA(K+1)) 00012680 IF(ABSTHE.LT.1.E-06) GO TO 36 00012690 NN=NN+1 00012700 TT(NN)=THETA(K+1) 00012710 36 CONTINUE 00012720 C IF NN=1,THE CIRCLE-JB IS NOT HIDDEN BY THE RECTANGLE-NO1234. 00012730 IF(NN.LT.2) GO TO 30 00012740 NNM=NN-1 00012750 DO 37 KK=1,NNM 00012760 TM=(TT(KK)+TT(KK+1))*0.5 00012770 XM=COS(TM)*R(JB)+CO(1,JB) 00012780 YM=SIN(TM)*R(JB)+CO(2,JB) 00012790 CALL NAXYIN(XM,YM,INOUT) 00012800 C IF INOUT=1,(TT(KK),TT(KK+1)) IS ENUMERATED AS FORBIDDEN REGION. 00012810 IF(INOUT.EQ.0) GO TO 37 00012820 NUFORE=NUFORE+1 00012830 IF(NUFORE.GT.50) GO TO 40 00012840 FORINI(NUFORE)=TT(KK) 00012850 FORFIN(NUFORE)=TT(KK+1) 00012860 37 CONTINUE 00012870 TM=(TT(NN)+TT(1))*0.5-3.141593 00012880 XM=COS(TM)*R(JB)+CO(1,JB) 00012890 YM=SIN(TM)*R(JB)+CO(2,JB) 00012900 CALL NAXYIN(XM,YM,INOUT) 00012910 IF(INOUT.EQ.0) GO TO 30 00012920 NUFORE=NUFORE+1 00012930 IF(NUFORE.GT.50) GO TO 40 00012940 FORINI(NUFORE)=TT(NN) 00012950 FORFIN(NUFORE)=TT(1) 00012960 GO TO 30 00012970 38 CALL NAXYIN(COXPR,CO(2,JB),INOUT1) 00012980 CALL NAXYIN(COXMR,CO(2,JB),INOUT2) 00012990 C IF INOUT1=1 AND INOUT2=1,ATOM-JB IS HIDDEN BY BOND-NO1234. 00013000 IF(INOUT1.EQ.1.AND.INOUT2.EQ.1) GO TO 10 00013010 30 CONTINUE 00013020 C DRAW THIS CIRCLE 00013030 40 CONTINUE 00013040 IF(NUFORE.EQ.0) GO TO 42 00013050 N=NUFORE 00013060 DO 45 J=1,N 00013070 IF(FORFIN(J).GT.FORINI(J)) GO TO 45 00013080 IF(ABS(FORFIN(J)-FORINI(J)).LT.1.E-06) GO TO 45 00013090 NUFORE=NUFORE+1 00013100 FORINI(NUFORE)=FORINI(J) 00013110 FORFIN(NUFORE)=6.28318 00013120 FORINI(J)=0.0 00013130 45 CONTINUE 00013140 CALL NAPARM(NUFORE,NUALRE,6.28318) 00013150 IF(NUALRE.EQ.0) GO TO 10 00013160 DO 41 IARC=1,NUALRE 00013170 CALL NAARC(CO(1,JB),CO(2,JB),R(JB),ALLINI(IARC),ALLFIN(IARC)) 00013180 41 CONTINUE 00013190 GO TO 10 00013200 42 CALL NACIRC(CO(1,JB),CO(2,JB),R(JB),NUSIDE) 00013210 IF(NUFORE.GT.MAXNFR) MAXNFR=NUFORE 00013220 10 CONTINUE 00013230 C 00013240 1000 CONTINUE 00013250 IF(MAXNFR.GT.49) WRITE(6,500) 00013260 500 FORMAT(1H / 10X,50HHIDDEN LINE ELIMINATION IS NOT PERFECTLY PERFO00013270 1RMED / 10X,48HBY LACK OF DIMENSION IN SUB. NAPARM-NACIDI ]]]]]) 00013280 RETURN 00013290 END 00013300 SUBROUTINE NAMANU 00013310 C MANUAL OF NAMOD IS PRINTED. 00013320 CALL NAMANF 00013330 CALL NAMANS 00013340 CALL NAMANT 00013350 RETURN 00013360 END 00013370 SUBROUTINE NAMANF 00013380 C THE FIRST PART OF MANUAL OF NAMOD IS PRINTED. 00013390 WRITE(6,1000) 00013400 1000 FORMAT(1H1 ////////////// /73H NN N 00013410 1 AAA MM M OOOOO DDDDD /73H 00013420 2 NNN N A A MMM MM OO O DD00013430 3 D /75H NNNN N A A MMMM MM OO 00013440 4 O DD D /75H NN N N AA A MM MM 00013450 5M OO O DD D /75H NN N N AA A00013460 6 MM MM M OO O DD D /75H NN N N 00013470 7 AAAAAAA MM M OO O DD D /75H 00013480 8 NN N N AA A MM M OO O 00013490 9DD D ) 00013500 WRITE(6,1001) 00013510 1001 FORMAT(1H , 72H NN NN AA A MM M 00013520 1 OO O DD D /73H NN NN AA A MM00013530 2 M OOOOO DDDDD /////////// 00013540 3 /21H ABSTRACT : //// /79H THIS PRINT IS00013550 4 A MANUAL(VERSION-3,LEVEL-5) OF A COMPUTER-PROGRAM, NAMOD(NAGOYA /00013560 581H MOLECULAR DISPLAY), FOR DRAWING PERSPECTIVE DIAGRAMS OF MOLECU00013570 6LES WITH GRAPHIC /81H DISPLAY OR XY-PLOTTER. BALL-AND-STICK (00013580 7 OR WIRE ) MODELS ARE DRAWN BY THIS /81H PROGRAM. NAMOD IS ONE00013590 8 OF THE USEFUL SOFTWARES FOR THE STUDIES ON THE CONFORMA- ) 00013600 WRITE(6,1002) 00013610 1002 FORMAT(1H , 80HTIONS OF MOLECULES. IN COMPARISON WITH ORTEP(OAK 00013620 1RIDGE THERMAL ELLIPSOID PLOT), /81H NAMOD HAS SEVERAL ADVANTAGES F00013630 2OR THE MEDIUM-SIZED COMPUTER-SYSTEMS WITH GRAPHIC /11H DISPLAY. 00013640 3 ///////////// 30X,9H--- 1 ---) 00013650 WRITE(6,1100) 00013660 1100 FORMAT(1H1 /// 80(1H+) /41H SECTION 1. OUTLINE AND GENERAL COMME00013670 1NTS., // 80(1H+) // /19H 1.00. INTRODUCTION /77H ORTEP(REF.1-00013680 23) IS AN EXCELLENT SOFTWARE FOR X-RAY CRYSTALLOGRAPHY. IT IS, /8100013690 3H HOWEVER, NOT CONVENIENT FOR QUANTUM BIOPHYSICAL STUDIES(REF.4-6)00013700 4. /81H THE INCONVENIENCE ARISES FROM SEVERAL REASON00013710 5S ; (1) NON-CRYSTALLOGRAPHISTS ARE /77H USUALLY UNFAMILIAR WITH 00013720 6CRYSTALLOGRAPHICAL TECHNICS( FRACTIONAL COORDINATES, /77H SYMMETRY00013730 7-OPERATIONS AND THERMAL MOTIONS ), (2) ORTEP REQUIRES CONSIDERABL00013740 8Y /77H MANY INPUT-DATA AND LARGE MEMORY- AND PROGRAM-SIZE, (3) IT00013750 9 ALSO REQUIRES AN ) 00013760 WRITE(6,1101) 00013770 1101 FORMAT(1H , 78HEXTRA CPU-TIME FOR THE STUDIES MENTIONED ABOVE, (400013780 1) THE NUMBER OF ATOMS DRAWN /77H BY ORTEP IS LESS THAN 100 OR 16600013790 2, AND (5) ORTEP IS PROGRAMMED FOR MAINLY XY- /74H PLOTTER. IN OR00013800 3DER TO SURMOUNT THESE INCONVENIENCES, NAMOD IS DEVELOPED. /80H TH00013810 4E ADVANTAGES OF NAMOD ARE REMARKABLE, WHEN PERSPECTIVE DIAGRAMS OF00013820 5 MOLECULES /77H COMPOSED OF HUNDREDS OF ATOMS ARE DRAWN BY THE MED00013830 6IUM-SIZED COMPUTER-SYSTEMS /33H WITH GRAPHIC DISPLAY(REF.7-12). /00013840 7 /81H 1.01. PROGRAM-NAME :NAMOD(NAGOYA UNIVERSITY MOLECULAR STRUCT00013850 8URE DISPLAY PROGRAM) /67H (VERSION-3,LEVEL-5) 00013860 9 MODIFIED ON 1988.05.28 ) 00013870 WRITE(6,1102) 00013880 1102 FORMAT(1H / /81H 1.02. FUNCTION : PERSPECTIVE DIAGRAMS OF MOLECUL00013890 1ES ARE DRAWN BY BALL-AND-STICK- /77H ( OR WIRE- ) TYPE I00013900 2LLUSTRATIONS WITH GRAPHIC DISPLAY OR XY-PLOTTER. / /29H 1.03. LANG00013910 3UAGE : FORTRAN IV. / / ' 1.04. AUTHOR : YOSHITAKA BEPPU( NAGOYA U00013920 4NIVERSITY ---> AICHI COLLEGE OF '/10X,'TECHNOLOGY ---> LABORATORY00013930 5 OF EIGENVALUE PROBLEM AT HOME )' /10X,'SEE THE SECTION-10 OF THIS00013940 6 MANUAL' / /81H 1.05. COMPOSITION : NAMOD IS A S00013950 7ET OF SUBROUTINE-PACKAGE COMPOSED OF 28 ELEMENTS /77H WHI00013960 8CH CONTAIN ONLY STANDARD FORTRAN STATEMENTS. MAIN-PROGRAM AND ) 00013970 WRITE(6,1103) 00013980 1103 FORMAT(1H , 80H SUBROUTINE-NAPLOT, WHERE BASIC GRAPHIC SU00013990 1BROUTINES ARE CALLED, MUST BE /77H SUPPLIED BY THE USER.00014000 2 THIS COMPOSITION IS EMPLOYED FOR DEVICE- /23H INDEP00014010 3ENDENCY. / /77H 1.06. HARDWARE : CDC-6600, HITAC-8800 , FACOM M-700014020 480(PLUG COMPATIBLE MACHINE /77H WITH IBM-3033) ,ACOS 77-700014030 500(COMPATIBLE WITH HONEYWELL SERIES) , /55H SORD-M-6800014040 6 AND NEC-PC-9801 ETC. / /79H 1.07. MEMORY-SIZE : WH00014050 7EN THE NUMBER OF ATOMS IS 100 OR 1000, USED CORE-SIZE IS /37H 00014060 8 25KW OR 50KW, RESPECTIVELY. // 79H 1.08. SYMBOLIC CARDS : NAM00014070 9OD IS COMPOSED OF ABOUT 2800 SOURCE-CARDS INCLUDING) 00014080 WRITE(6,1104) 00014090 1104 FORMAT(1H , 81H 1300 FOR DRAWING PERSPECTIVE DIAGRAMS AND00014100 1 1500 FOR PRINTING THIS MANUAL. /4X,48H (ORTEP IS COMPOSED OF00014110 2 4600 SOURCE-CARDS) / /81H 1.09. CPU-TIME : THE NUMBER OF ATOMS, 00014120 3THE CPU-TIME WHEN HIDDEN LINE ELIMINATION /77H IS NOT PE00014130 4RFORMED, AND THE CPU-TIME WHEN HIDDEN LINE ELIMINATION IS /77H 00014140 5 PERFORMED ARE LISTED BELOW. THESE ARE THE RESULTS BY FACOM00014150 6 230-48 /79H (GIVSON-MIX-TIME IS 2.8 MICRO SEC. , AVAI00014160 7LABLE CORE-SIZE IS 128KB) /41H 25--- 0.3SEC.--- 100014170 8.0SEC. /41H 100--- 2.0SEC.--- 10.0SEC. /41H 00014180 9 1000--- 40.0SEC.---350.0SEC.) 00014190 WRITE(6,1105) 00014200 1105 FORMAT(1H , 76H (THE CPU-TIME FOR ORTEP IS ABOUT 4 TIMES 00014210 1AS MUCH AS THAT FOR NAMOD) /// 30X,9H--- 2 ---) 00014220 WRITE(6,1200) 00014230 1200 FORMAT(1H1 // /59H 1.10. TYPE OF ARRAY : ADJUSTABLE DIMENSION00014240 1S ARE EMPLOYED. / /79H 1.11. LIMIT OF MOLECULAR SIZE : THE MAXIMU00014250 2M NUMBER OF ATOMS DRAWN BY NAMOD IS /81H LIMITTED BY ONL00014260 3Y HARDWARE. WHEN THE SIZE OF BUFFER-MEMORY IN REFLESH- /79H 00014270 4 TYPE G.D. IS 32KB(16KW), THE NUMBER IS ABOUT 700. WHEN THE C00014280 5ORE-SIZE /59H OF CPU IS 200KB(100KW), THE NUMBER IS ABOUT00014290 6 2500. /51H (THE NUMBER FOR ORTEP IS ONLY 100 OR 166) / /00014300 775H 1.12. SUBSIDIARY MEMORY-DEVICES SUCH AS MAGNETIC TAPE OR DISK-00014310 8PACK ARE NOT /21H NECESSARY. / /43H 1.13. HIDDEN LINE EL00014320 9IMINATION IS POSSIBLE. /) 00014330 WRITE(6,1201) 00014340 1201 FORMAT(1H , 50H1.14. DRAWING THERMAL ELLIPSOIDS IS NOT POSSIBLE. 00014350 1 / /45H 1.15. SYMMETRY OPERATIONS ARE NOT POSSIBLE. / /59H 1.16. 00014360 2ALL THE VARIABLES AND ARRAYS OBEY IMPLICIT TYPINGS. / /59H 1.17. 00014370 3DOUBLE-PRECISION TYPE-STATEMENTS ARE NOT CONTAINED. / /81H 1.18. 00014380 4ARGUMENTS OF SUBROUTINES ARE CLASSIFIED AS 'INPUT','WORKING' AND '00014390 5OUTPUT'. /79H THE VALUE OF ALL THE INPUT-ARGUMENTS ARE NO00014400 6T CHANGED BEFORE AND AFTER /19H THE CALL. / /73H 1.19. EL00014410 7EMENT-NAMES OF SUBROUTINES CONSTITUTING NAMOD ARE LISTED BELOW . /00014420 879H NAANGL,NAAPSE,NAARBR,NAARC,NACARR,NACICI,NACIDI,NACIL00014430 9I,NACIRC,NACLDI,) 00014440 WRITE(6,1202) 00014450 1202 FORMAT(1H , 80H NACSCA,NADIST,NAEULR,NALIDI,NALILI,NAMANF00014460 1,NAMANS,NAMANT,NAMANU,NAMIMA, /81H NAMODI,NAPARM,NAPOCA,00014470 2NAPRIN,NARACA,NATTHE,NAXYIN,NAXYTH / /51H 1.20. UN00014480 3LABELED COMMON-STATEMENT IS NOT CONTAINED. / /51H 1.21. TWO LABELE00014490 4D COMMON-STATEMENTS ARE CONTAINED. /49H THE LABEL-NAMES A00014500 5RE NAINTE AND NAREAL. / /79H 1.22. TEN STANDARD-FUNCTIONS ARE EMP00014510 6LOYED. THE ELEMENT-NAMES ARE LISTED BELOW. /75H ( ABS, A00014520 7MAX1, AMIN1, ACOS, ATAN, COS, FLOAT, IFIX, SIN, SQRT ) / /79H 00014530 8 AMAX1 AND AMIN1 CALCULATE MAXIMUM AND MINIMUM, RESPECTIVELY00014540 9. THEY /41H HAVE FOUR REAL-TYPE ARGUMENTS. /) 00014550 WRITE(6,1203) 00014560 1203 FORMAT(1H , 74H A SOURCE-LIST IS PRESENTED BELOW FOR THE 00014570 1USER WHOSE CPU DOES NOT /33H CONTAIN FUNCTION-ACOS. // 00014580 27X, 18HFUNCTION ACOS(X) /67H C X RANGES FROM -1.0 TO +1.0 ; 00014590 3ACOS RANGES FROM 0.0 TO 3.1416 . /33H C FIGURE OF MERIT IS ABOUT00014600 4 5 . /11H Z=X /25H IF(X.LT.0.0) Z=-X /59H FX=Z00014610 5*(Z*(0.0742610-0.0187293*Z)-0.2121144)+1.570729 /27H ACOS=S00014620 6QRT(1.0-Z)*FX /27H IF(X.GT.0.0) RETURN /27H ACOS=3.100014630 741593-ACOS /13H RETURN /11H END //// ,30X,9H--- 3 00014640 8---) 00014650 WRITE(6,1300) 00014660 1300 FORMAT(1H1 /// /45H 1.23. BLOCK DATA STATEMENT IS NOT CONTAINE00014670 1D. / /47H 1.24. DIRECTION OF CARTESIAN COORDINATE AXES. /79H 00014680 2 THE AXES ARE DEFINED BY RIGHT-HANDED CONFIGURATION. X- AND Y-00014690 3AXIS ARE /81H ON A PICTURE-PLANE. X-AXIS, Y-AXIS, AND Z-A00014700 4XIS ARE DIRECTED FROM LEFT /81H SIDE TO RIGHT , FROM U00014710 5NDER SIDE TO UPPER , AND FROM THE PLANE TO THE /33H VIE00014720 6WER , RESPECTIVELY. / /57H 1.25. ABBREVIATIONS USED IN THIS MANUA00014730 7L ARE AS FOLLOWS. /49H CPU------------CENTRAL PROCESSING00014740 8 UNIT /41H C.R.T.---------CATHOD RAY TUBE /37H 00014750 9 F.K.-----------FUNCTION KEY) 00014760 WRITE(6,1301) 00014770 1301 FORMAT(1H , 40H G.D.-----------GRAPHIC DISPLAY /35H 00014780 1 KW-------------KILO WORDS /35H KB-------------KILO B00014790 2YTES /33H SEC.-----------SECONDS /35H SUB.-----00014800 3------SUBROUTINE / /77H 1.26. THIS MANUAL IS WRITTEN MAINLY FOR TH00014810 4E USERS WHO WANT TO DRAW BALL-AND- /23H STICK MODELS., 00014820 5//////////////////////////////// ,30X, 9H--- 4 ---) 00014830 WRITE(6,1400) 00014840 1400 FORMAT(1H1 /// 80(1H+) /21H SECTION 2. ALGORITHM // 80(1H+) / 00014850 1 / /81H MOLECULES ARE DEPICTED AS SIMPLE AS POSSIBLE WITHIN THE L00014860 2IMITS NOT DISADVANTAG- /79H EOUS TO THE PERSPECTIVITY. NAMELY, ATO00014870 3MS ARE REPRESENTED BY CIRCLES. BONDS ARE /81H REPRESENTED BY TWO L00014880 4INES WHICH ARE IDENTICAL WITH THE TWO NON-PARALLEL SIDES OF /77H 00014890 5ISOSCELES TRAPEZOIDS. THESE PICTURE ELEMENTS ARE FORMULATED BY AP00014900 6PROPRIATE /73H PARAMETERS ; CIRCLE : X=R(I)*COS(THETA)+X(I) , Y00014910 7=R(I)*SIN(THETA)+Y(I) /65H LINE : X=XA+(XB-XA)*T00014920 8 , Y=YA+(YB-YA)*T /79H HERE, THETA RANGES FROM00014930 9 0.0 TO 6.2832 . T RANGES FROM 0.0 TO 1.0 .) 00014940 WRITE(6,1401) 00014950 1401 FORMAT(1H , 78H PERSPECTIVITY IS GENERATED BY CALCULATING THE RAD00014960 1IUS OF EACH CIRCLE AND THE /71H THICKNESS OF EACH BOND IN PROPO00014970 2RTION TO THE Z-COORDINATE OF THE ATOM. /79H HIDDEN LINE ELIMINATI00014980 3ON IS PERFORMED AS FOLLOWS ; IN ORDER TO ILLUSTRATE I-TH /81H PICT00014990 4URE ELEMENT, THE CROSSPOINTS BETWEEN I-TH ELEMENT AND ALL THE OTH00015000 5ER ELEMEN- /81H TS ARE CALCULATED. THESE CALCULATIONS CORRESPOND T00015010 6O THE SEARCH FOR THE NON-VISI- /81H BLE PORTIONS OF THE I-TH ELEME00015020 7NT. BASED ON THESE INFORMATIONS ABOUT NON-VISIBLE /49H PORTIONS, 00015030 8VISIBLE PORTIONS ARE JUDGED AND DRAWN. ////////////////////////// 00015040 9 //////////// ,30X,9H--- 5 ---) 00015050 WRITE(6,1500) 00015060 1500 FORMAT(1H1 / 80(1H+) /25H SECTION 3. BLOCK DIAGRAM // 80(1H+) 00015070 1 / / /81H INTERRELATIONS OF THE PROGRAM-UNITS WHICH CONSTITUTE 00015080 2AN EXECUTABLE PROGRAM(LOAD /79H MODULE) FOR PRODUCING THE PERSPECT00015090 3IVE DIAGRAMS BY UTILIZING NAMOD(SUBROUTINE- /81H PACKAGE) ARE SHO00015100 4WN BELOW. PROGRAM-UNITS ON THE RIGHT SIDE ARE CALLED BY THOSE ON /00015110 573H THE LEFT SIDE. ABOUT 2/3 OF THOSE ARE SUBSIDIARY ROUTINES FOR00015120 6 THE USER. / / /13H ********** /21H * *---NAPRIN /13H *00015130 7 * /21H * *---NAMIMA /13H * * /35H * 00015140 8 * I---NACSCA /25H * * I /35H *00015150 9 * I---NARACA ) 00015160 WRITE(6,1501) 00015170 1501 FORMAT(1H , 78H * * I 00015180 1 ********** /79H * * I---NAAPS00015190 2E------------NAPOCA-----------------* * /79H * * 00015200 3 I * * /00015210 479H * * I I------------------------00015220 5------* * /79H * * I---NACLDI----I 00015230 6 * * /79H * * I 00015240 7 I---I * * /79H * 00015250 8 * I I---NACIRC-----------------* 00015260 9 * /3H *,8X,1H*,12X,1HI,12X,6HI----I,26X,10H* *) 00015270 WRITE(6,1502) 00015280 1502 FORMAT(1H , 78H * * I I 00015290 1 * * /79H * * I 00015300 2 I--------NAARC------------------* * /79H * *---00015310 3NAMODI---I I * * /00015320 479H * * I I--------NACICI---I 00015330 5 * * /79H * * I I 00015340 6 I---NAXYTH * * /79H * * I--00015350 7-NACIDI---I--------NATTHE---I * * /79H * 00015360 8 * I I * 00015370 9 *) 00015380 WRITE(6,1503) 00015390 1503 FORMAT(1H , 78H * MAIN * I I--------NACIL00015400 1I * NAPLOT * /79H * * I 00015410 2 I * * /79H * * 00015420 3 I I--------NAXYIN * * /00015430 479H * * I I 00015440 5 * * /79H * * I I----I 00015450 6 * * /79H * * I 00015460 7 I---NAPARM * * /79H * 00015470 8 * I I---I * 00015480 9 *) 00015490 WRITE(6,1504) 00015500 1504 FORMAT(1H , 78H * * I I 00015510 1 * * /79H * * I---NALID00015520 2I----I-------NALILI * * /79H * * 00015530 3 I * * /00015540 479H * * I------------------------00015550 5------* * /79H * * 00015560 6 * * /79H * *---NADIST 00015570 7 ********** /13H * 00015580 8 * /21H * *---NAANGL /13H * * /21H * *-00015590 9--NACARR /13H * * /21H * *---NAEULR) 00015600 WRITE(6,1505) 00015610 1505 FORMAT(1H , 12H * * /21H * *---NAARBR /35H * 00015620 1 * I---NAMANF /34H * *---NAMANU---I---NAMAN00015630 2S /35H * * I---NAMANT /12H ********** / 00015640 3 /30X,9H--- 6 ---) 00015650 WRITE(6,2000) 00015660 2000 FORMAT(1H1 // 80(1H+) /69H SECTION 4. CALLING SEQUENCE AND FUNC00015670 1TIONS OF IMPORTANT SUBROUTINES. // 80(1H+) / / /79H T00015680 2HE ARGUMENTS USED IN SEVERAL SUBROUTINES ARE EXPLAINED ONLY ONCE. 00015690 3 / / / /33H 4.01. CALL NAPRIN(CO,IE,NUATOM) / /61H ATO00015700 4MIC COORDINATES AND ATOMIC NUMBERS ARE PRINTED. / /79H CO :00015710 5 2-DIMENSIONAL ARRAY. REAL TYPE. FOR INPUT. CARTESIAN ATOMI00015720 6C /79H COORDINATES ARE STORED. 1-ST DIMENSION MUST BE 00015730 73. 2-ND DIMENSION /81H MUST BE GREATER THAN THE NUMBER00015740 8 OF ATOMS + 1 . X-COORDINATE, Y-COOR-) 00015750 WRITE(6,2001) 00015760 2001 FORMAT(1H , 76H DINATE AND Z-COORDINATE OF I-TH ATOM SHOU00015770 1LD BE STORED IN CO(1,I), /81H CO(2,I) AND CO(3,I), RES00015780 2PECTIVELY. BY ADOPTING THIS METHOD OF STOR- /79H ING, 00015790 3THE NUMBER OF ARGUMENTS IS REDUCED BY ONE. THE WRITE-FORMAT IS /00015800 457H F9.3 . IT IS DESIRABLE TO USE ANGSTROM UNIT. / /7900015810 5H IE : 1-DIMENSIONAL ARRAY. INTEGER TYPE. FOR INPUT. 00015820 6ATOMIC NUMBERS /79H ARE STORED. THE DIMENSION MUST BE G00015830 7REATER THAN THE NUMBER OF INPUT- /77H ATOMS. THE ATOMIC00015840 8 NUMBER OF I-TH ATOM SHOULD BE STORED IN IE(I). ) 00015850 WRITE(6,2002) 00015860 2002 FORMAT(1H , 78H THIS ARRAY IS USED FOR THE DISTINCTION WH00015870 1ETHER I-TH ATOM IS HYDROGEN- /81H ATOM OR NOT ; THE RADI00015880 2US OF HYDROGEN-ATOM IS ASSIGNED TO BE A HALF OF /37H THA00015890 3T OF NON-HYDROGEN-ATOM. / /79H NUATOM : VARIABLE OR CONSTA00015900 4NT. INTEGER TYPE. FOR INPUT. NUMBER OF /59H INPUT-A00015910 5TOMS. THIS VALUE MUST BE GREATER THAN 3. / / / /49H 4.02. CALL N00015920 6AMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) / /77H MINIMUM- AND 00015930 7MAXIMUM-VALUES OF X- AND Y-COORDINATES STORED IN THE /37H 00015940 8 ARRAY-'CO' ARE CALCULATED. /) 00015950 WRITE(6,2003) 00015960 2003 FORMAT(1H , 78H XMIN : VARIABLE. REAL TYPE. FOR OUTPUT.00015970 1 MINIMUM OF X-COORDINATES. / /79H XMAX : VARIABLE. REAL00015980 2 TYPE. FOR OUTPUT. MAXIMUM OF X-COORDINATES. / /79H YMIN00015990 3 : VARIABLE. REAL TYPE. FOR OUTPUT. MINIMUM OF Y-COORDINATE00016000 4S. / /79H YMAX : VARIABLE. REAL TYPE. FOR OUTPUT. MAX00016010 5IMUM OF Y-COORDINATES. / / / /69H 4.03. CALL NAMODI(CO,IE,R,NUATOM00016020 6,BOND,NUCB,PERS,THICK,HIDDEN,NUSIDE, /51H DLIM,I00016030 7ABMAK,NUMAKE,IABCUT,NUCUT) / /81H THIS IS A CHIEF SUBROUT00016040 8INE OF NAMOD. IT PERFORMS SEVERAL FUNCTIONS AS ) 00016050 WRITE(6,2004) 00016060 2004 FORMAT(1H , 80H FOLLOWS ; (1) CALCULATION OF RADII OF CI00016070 1RCLES, (2) FINDING BOND-MAKING /71H ATOM-PAIRS, (3) CALCU00016080 2LATION OF THE COORDINATES OF THE POINTS /81H WHICH DEFIN00016090 3E THE TRAPEZOIDS, (4) CALCULATION NECESSARY FOR HIDDEN LINE /57H 00016100 4 ELIMINATION, AND (5) CALLING SUBROUTINE-NAPLOT. // 00016110 5// 30X,9H--- 7 ---) 00016120 WRITE(6,2100) 00016130 2100 FORMAT(1H1 7X, 74HR : 1-DIMENSIONAL ARRAY. REAL TYPE. FOR00016140 1 WORKING. THE RADIUS OF I-TH /81H CIRCLE IS STORED IN R(I00016150 2). THE DIMENSION MUST BE GREATER THAN 'NUATOM+1'. //81H BO00016160 3ND : 2-DIMENSIONAL ARRAY. REAL TYPE. FOR WORKING. THREE QUA00016170 4NTIT- /80H IES CONCERNED WITH BONDS ARE STORED; THE 1-S00016180 5T IS THE COORDINATES OF 4 /6X,73H POINTS WHICH DEFINE THE ISOSC00016190 6ELES TRAPEZOID, THE 2-ND IS THE ORDINAL /81H NUMBER OF A00016200 7N ATOM WHICH PARTICIPATES THE BOND, THE 3-RD IS AN INDEX TO /81H 00016210 8 THE DIRECTION OF THE BOND. 1-ST DIMENSION MUST BE 3. 00016220 92-ND DIMENSION) 00016230 WRITE(6,2101) 00016240 2101 FORMAT(1H , 52H MUST BE ABOUT 4 TIMES AS LARGE AS 'NUATOM00016250 1'. / /77H NUCB : VARIABLE OR CONSTANT. INTEGER TYPE. FO00016260 2R INPUT. NUMBER OF /81H COLUMNS OF THE ARRAY-'BOND'. 00016270 3ONE FOURTH OF THIS VALUE CORRESPONDS TO /75H THE MAXIMUM00016280 4 NUMBER OF BONDS TO BE DRAWN. THE NUMBER OF BONDS IS /73H 00016290 5 EMPIRICALLY FOUND TO BE SLIGHTLY LESS THAN THE NUMBER OF ATOMS.00016300 6 / /77H PERS : VARIABLE OR CONSTANT. REAL TYPE. FOR INP00016310 7UT. PARAMETER /65H TO ADJUST THE PERSPECTIVITY. ST00016320 8ANDARD VALUE IS 1.0 . / /77H THICK : VARIABLE OR CONSTANT.00016330 9 REAL TYPE. FOR INPUT. PARAMETER) 00016340 WRITE(6,2102) 00016350 2102 FORMAT(1H , 68H TO ADJUST THE THICKNESS OF BONDS. STAND00016360 1ARD VALUE IS 1.0 . / /81H HIDDEN : VARIABLE OR CONSTANT. 00016370 2REAL TYPE. FOR INPUT. PARAMETER FOR /81H HIDDEN LINE00016380 3 ELIMINATION. WHEN 'HIDDEN' EQUALS TO 1.0, THE ELIMINATI- /81H 00016390 4 ON IS PERFORMED. WHEN 'HIDDEN' EQUALS TO 0.0, THE ELIMI00016400 5NATION IS NOT /21H PERFORMED. / /79H NUSIDE : VA00016410 6RIABLE OR CONSTANT. INTEGER TYPE. FOR INPUT. NUMBER OF /77H 00016420 7 SIDES OF REGULAR POLYGONS WHICH SIMULATE CIRCLES. THE V00016430 8ALUE MUST /53H RANGE FROM 5 TO 50. STANDARD VALUE IS 100016440 97. /) 00016450 WRITE(6,2103) 00016460 2103 FORMAT(1H , 72H MENTIONED BELOW ARE THE FIVE ARGUMENTS F00016470 1OR FINDING BOND-MAKING /77H ATOM-PAIRS. ATOM-PAIRS ARE F00016480 2OUND OR SELECTED AS FOLLOWS ; IF THE /79H ATOMIC DISTAN00016490 3CE BETWEEN I-TH ATOM AND J-TH ATOM IS LESS THAN 'DLIM', /79H 00016500 4 THE ATOM-PAIR COMPOSED OF THESE TWO ATOMS IS PRELIMINARILY SE00016510 5LECTED. /81H FOR THE MOST PART, BONDS ARE APPROPRIATELY 00016520 6DRAWN BY THIS SIMPLE SELEC- /77H TION. BUT, CORRECTION 00016530 7IS SOMETIMES NECESSARY. THE CORRECTION FOR /81H BOND-MA00016540 8KING IS SPECIFIED BY 'IABMAK' AND 'NUMAKE'. THE CORRECTION FOR /00016550 961H BOND-CUTTING IS SPECIFIED BY 'IABCUT' AND 'NUCUT'. ) 00016560 WRITE(6,2104) 00016570 2104 FORMAT(1H 78H DLIM : VARIABLE OR CONSTANT. REAL TYPE.00016580 1 FOR INPUT. PARAMETER FOR /81H FINDING PRELIMINARY A00016590 2TOM-PAIRS. STANDARD VALUE IS 1.65 WHEN ANGSTROM /27H U00016600 3NIT IS EMPLOYED. / 81H IABMAK : 2-DIMENSIONAL ARRAY. INT00016610 4EGER TYPE. FOR INPUT. 1-ST DIMEN- /81H SION MUST BE 00016620 52. 2-ND DIMENSION MUST BE GREATER THAN 'NUMAKE' MENTION- /81H 00016630 6 ED BELOW. BOND IS DRAWN BETWEEN I-TH ATOM AND J-TH ATOM ,00016640 7 WHEN I AND /79H J ARE STORED IN IABMAK(1,L) AND IABMAK(00016650 82,L), RESPECTIVELY. HERE, I /77H MUST BE LESS THAN J. 00016660 9 L IS THE ORDINAL NUMBER OF THE ATOM-PAIR FOR) 00016670 WRITE(6,2105) 00016680 2105 FORMAT(1H , 78H WHICH BOND-MAKING CORRECTION IS PERFORMED00016690 1. THEREFORE, L MUST RANGE /29H FROM 1 TO 'NUMAKE'. / 00016700 279H NUMAKE : VARIABLE OR CONSTANT. INTEGER TYPE. FOR IN00016710 3PUT. NUMBER OF /67H ATOM-PAIRS FOR WHICH BOND-MAKING CO00016720 4RRECTION IS PERFORMED. / 81H IABCUT : 2-DIMENSIONAL ARRAY.00016730 5 INTEGER TYPE. FOR INPUT. 1-ST DIMEN- /81H SION MU00016740 6ST BE 2. 2-ND DIMENSION MUST BE GREATER THAN 'NUCUT' MENTIONED /00016750 781H BELOW. BOND IS NOT DRAWN BETWEEN I-TH ATOM AND J-TH00016760 8 ATOM , WHEN I AND /79H J ARE STORED IN IABCUT(1,L) AND I00016770 9ABCUT(2,L), RESPECTIVELY. HERE, I ) 00016780 WRITE(6,2106) 00016790 2106 FORMAT(1H , 76H MUST BE LESS THAN J. L IS THE ORDINAL N00016800 1UMBER OF THE ATOM-PAIR FOR /79H WHICH BOND-CUTTING CORREC00016810 2TION IS PERFORMED. THEREFORE, L MUST RANGE /29H FROM 1 00016820 3TO 'NUCUT'. / 79H NUCUT : VARIABLE OR CONSTANT. INTEGE00016830 4R TYPE. FOR INPUT. NUMBER OF /69H ATOM-PAIRS FOR WHIC00016840 5H BOND-CUTTING CORRECTION IS PERFORMED. / 30X,9H--- 8 ---) 00016850 WRITE(6,2200) 00016860 2200 FORMAT(1H1 // 29H 4.04. CALL NADIST(CO,NUATOM) ///37H ATOMI00016870 1C DISTANCES ARE PRINTED. /37H THE WRITE-FORMAT IS F8.3 . 00016880 2 / / / /35H 4.05. CALL NAANGL(CO,NUATOM,RLIM) / /45H ATO00016890 3MIC VALENCE-ANGLES ARE PRINTED. / /79H RLIM : VARIABLE OR 00016900 4CONSTANT. REAL TYPE. FOR INPUT. IF I-J AND J-K /75H 00016910 5 DISTANCES ARE BOTH LESS THAN 'RLIM', THE ANGLE I-J-K IS PRINTED. 00016920 6 /77H STANDARD VALUE IS 1.8 WHEN ANGSTROM-UNIT IS EMPLOYE00016930 7D. ANGLES ARE /33H PRINTED BY DEGREE-UNIT. / / / /61H 00016940 84.06. CALL NACARR(COOLD,NUATOM,IACENT,ANGX,ANGY,ANGZ,CONEW) /) 00016950 WRITE(6,2201) 00016960 2201 FORMAT(1H , 80H MOLECULES ARE ROTATED ABOUT THE VECTORS P00016970 1ARALLEL TO THE CARTESIAN COOR- /79H DINATE AXES. THE RO00016980 2TATIONAL MATRIX-'R' IS FORMULATED BY PRODUCT OF /79H THR00016990 3EE MATRICES ; R=RZ*RY*RX . HERE, RX EXPRESSES A ROTATION OF THE 00017000 4 /81H MOLECULE ABOUT THE VECTOR PARALLEL TO THE X-AXIS, 00017010 5AND SIMILAR CORRES- /39H PONDENCE HOLDS FOR RY AND RZ. /00017020 6 /81H COOLD : 2-DIMENSIONAL ARRAY. REAL TYPE. FOR INPUT00017030 7. CARTESIAN ATOMIC /79H COORDINATES BEFORE THE ROTATION00017040 8 ARE STORED. THE DIMENSIONS AND THE /81H METHOD OF STO00017050 9RING ARE THE SAME AS THOSE FOR THE ARRAY-'CO' EXPLAINED IN) 00017060 WRITE(6,2202) 00017070 2202 FORMAT(1H , 24H SECTION 4.01 . / /77H IACENT : VA00017080 1RIABLE OR CONSTANT. INTEGER TYPE. FOR INPUT. ORDINAL /81H 00017090 2 NUMBER OF THE ATOM WHICH DEFINES THE CENTER OF THE ROTATION00017100 3. NAMELY, /77H COORDINATES OF IACENT-TH ATOM ARE NOT C00017110 4HANGED DURING THE ROTATION. / /81H ANGX : VARIABLE OR CONS00017120 5TANT. REAL TYPE. FOR INPUT. ROTATIONAL ANGLE /81H A00017130 6BOUT A VECTOR PARALLEL TO THE X-AXIS. THE POSITIVE VALUE CORRESP00017140 7ONDS /79H TO A CLOCKWISE-ROTATION OF THE MOLECULE ABOUT T00017150 8HE VECTOR PARALLEL TO /37H THE X-AXIS. DEGREE UNIT. /00017160 9) 00017170 WRITE(6,2203) 00017180 2203 FORMAT(1H , 80H ANGY : VARIABLE OR CONSTANT. REAL TYPE. 00017190 1 FOR INPUT. ROTATIONAL ANGLE /81H ABOUT A VECTOR PARALL00017200 2EL TO THE Y-AXIS. THE POSITIVE VALUE CORRESPONDS /79H T00017210 3O A CLOCKWISE-ROTATION OF THE MOLECULE ABOUT THE VECTOR PARALLEL T00017220 4O /37H THE Y-AXIS. DEGREE UNIT. / /81H ANGZ : 00017230 5VARIABLE OR CONSTANT. REAL TYPE. FOR INPUT. ROTATIONAL ANGLE00017240 6 /81H ABOUT A VECTOR PARALLEL TO THE Z-AXIS. THE POSITI00017250 7VE VALUE CORRESPONDS /79H TO A CLOCKWISE-ROTATION OF THE 00017260 8MOLECULE ABOUT THE VECTOR PARALLEL TO /37H THE Z-AXIS. 00017270 9 DEGREE UNIT. /) 00017280 WRITE(6,2204) 00017290 2204 FORMAT(1H , 80H CONEW : 2-DIMENSIONAL ARRAY. REAL TYPE. 00017300 1 FOR INPUT. CARTESIAN ATOMIC /77H COORDINATES AFTER THE00017310 2 ROTATION ARE STORED. THE DIMENSIONS AND THE /81H METHO00017320 3D OF STORING ARE THE SAME AS THOSE FOR THE ARRAY-'CO' EXPLAINED IN00017330 4 /25H SECTION 4.01 . /// ,30X,9H--- 9 ---) 00017340 WRITE(6,2300) 00017350 2300 FORMAT(1H1 // 59H 4.07. CALL NAEULR(COOLD,NUATOM,IACENT,THETA,PHI,00017360 1PSI,CONEW) //58H MOLECULES ARE ROTATED BY EULERIAN ANGLES(00017370 2REF.13). / /81H THETA : VARIABLE OR CONSTANT. REAL TYPE. 00017380 3 FOR INPUT. ONE OF EULERIAN /33H ANGLES. DEGREE UNIT00017390 4. / /81H PHI : VARIABLE OR CONSTANT. REAL TYPE. FOR 00017400 5INPUT. ONE OF EULERIAN /33H ANGLES. DEGREE UNIT. / /00017410 681H PSI : VARIABLE OR CONSTANT. REAL TYPE. FOR INPUT.00017420 7 ONE OF EULERIAN /33H ANGLES. DEGREE UNIT. / / / /5700017430 8H 4.08. CALL NAARBR(COOLD,NUATOM,IAINI,IAFIN,OMEGA,CONEW) /) 00017440 WRITE(6,2301) 00017450 2301 FORMAT(1H , 58H MOLECULES ARE ROTATED ABOUT AN ARBITRARY 00017460 1VECTOR. / /77H IAINI : VARIABLE OR CONSTANT. INTEGER TYP00017470 2E. FOR INPUT. ORDINAL /75H NUMBER OF THE ATOM WHICH 00017480 3DEFINES THE INITIAL POINT OF THE VECTOR. / /77H IAFIN : VAR00017490 4IABLE OR CONSTANT. INTEGER TYPE. FOR INPUT. ORDINAL /73H 00017500 5 NUMBER OF THE ATOM WHICH DEFINES THE FINAL POINT OF THE VEC00017510 6TOR. / /77H OMEGA : VARIABLE OR CONSTANT. REAL TYPE. FO00017520 7R INPUT. ROTATIONAL /81H ANGLE ABOUT THE VECTOR FROM I00017530 8AINI-TH ATOM TO IAFIN-TH ATOM. THE POSI-) 00017540 WRITE(6,2302) 00017550 2302 FORMAT(1H , 78H TIVE VALUE CORRESPONDS TO A CLOCKWISE-ROT00017560 1ATION OF THE MOLECULE ABOUT /37H THE VECTOR. DEGREE UN00017570 2IT. / / / /19H 4.09. CALL NAMANU / /79H MANUAL OF NAMOD00017580 3 IS PRINTED. THE OUTPUTS AMOUNT TO 40 PAGES AND 2500 /81H 00017590 4 LINES. THIS SUBROUTINE HAS NO ARGUMENTS. 00017600 5 / / / / /81H MENTIONED BELOW ARE AUXILIARY SUBR00017610 6OUTINES WHICH ARE USED TO DRAW SPE- /81H CIFIED ATOMIC G00017620 7ROUPS IN DIFFERENT DISPLAY-MODE. THESE SUBROUTINES HAVE /79H 00017630 8 SEVERAL ARGUMENTS NOT-MENTIONED ABOVE. THE TYPE OF THESE AR00017640 9GUMENTS ) 00017650 WRITE(6,2303) 00017660 2303 FORMAT(1H , 80H ARE AS FOLLOWS ; VARIABLE OR CONSTANT, 00017670 1INTEGER TYPE, AND FOR INPUT. / / / /59H 4.10. CALL NAAPSE(CO,IE,00017680 2R,NUATOM,INIATO,LASATO,BOND,NUCB, /61H 1 NUSAPB,N00017690 3USAPA,IABMAK,NUMAKE,IABCUT,NUCUT) / /77H ATOM-PAIRS ARE 00017700 4SELECTED OUT OF ATOMIC GROUPS FROM INIATO-TH ATOM TO /81H 00017710 5 LASATO-TH ATOM. THE METHOD OF SELECTION IS DESCRIBED IN SECTION 00017720 64.03 . /81H 'NUSAPB' IS THE NUMBER OF SELECTED ATOM-PAIRS00017730 7 BEFORE THIS SUBROUTINE IS /81H CALLED. 'NUSAPA' IS THE00017740 8 NUMBER OF SELECTED ATOM-PAIRS AFTER THIS SUB- /29H ROUTI00017750 9NE IS CALLED. /// ,30X,10H--- 10 ---) 00017760 WRITE(6,2400) 00017770 2400 FORMAT(1H1 // 69H 4.11. CALL NAPOCA(I,J,CO,IE,R,NUATOM,BOND,NUCB,D00017780 12D2IJ,IABCUT,NUCUT) // 6X, 72H COORDINATES OF FOUR POINTS FOR 00017790 2THE BOND BETWEEN I-TH ATOM AND J-TH ATOM /79H ARE CALCULA00017800 3TED. 'D2D2IJ' IS THE SQUARE OF THE TWO-DIMENSIONAL DIS- /49H 00017810 4 TANCE BETWEEN I-TH ATOM AND J-TH ATOM. / / / /63H 4.12. CA00017820 5LL NACIDI(CO,R,NUATOM,INIATO,LASATO,NUSIDE BOND,NUCB) / /73H 00017830 6 THE ATOMS WHOSE ORDINAL NUMBERS RANGE FROM INIATO TO LASATO A00017840 7RE /49H DISPLAYED WITH HIDDEN LINE ELIMINATION. / / / /5500017850 8H 4.13. CALL NALIDI(CO,R,NUATOM,BOND,NUCB,INIBON,LASBON) /) 00017860 WRITE(6,2401) 00017870 2401 FORMAT(1H 78H THE BONDS WHOSE ORDINAL NUMBERS RANGE FRO00017880 1M INIBON TO LASBON ARE DIS- /47H PLAYED WITH HIDDEN LINE00017890 2 ELIMINATION. / / / /77H 4.14. CALL NACLDI(CO,R,NUATOM,INIATO,LAS00017900 3ATO,NUSIDE,BOND,NUCB,INIBON,LASBON) / /79H THE ATOMS FRO00017910 4M INIATO TO LASATO AND THE BONDS FROM INIBON TO LASBON /57H 00017920 5 ARE DISPLAYED WITHOUT HIDDEN LINE ELIMINATION. / /77H 00017930 6 SUB.NACIDI , SUB.NALIDI AND SUB.NACLDI MUST BE CALLED AFTER 00017940 7SUB. /43H NAAPSE AND SUB.NAPOCA ARE CALLED. /////// 00017950 8////////////////////// ,30X,10H--- 11 ---) 00017960 WRITE(6,2500) 00017970 2500 FORMAT(1H1 /// 80(1H+) /75H SECTION 5. FUNCTIONS AND CONTENTS O00017980 1F MAIN-PROGRAM AND SUBROUTINE-NAPLOT. // 80(1H+) / / / / /19H 00017990 25.01. MAIN-PROGRAM / /71H MAIN-PROGRAM MUST CONTAIN SEVER00018000 3AL STATEMENTS MENTIONED BELOW. / /79H 1-ST : DIMENSION-STAT00018010 4EMENTS WHICH DECLARE SEVERAL ARRAYS SUCH AS 'CO', /55H '00018020 5IE', 'R', 'BOND', 'IABMAK', 'IABCUT', ETC. / /77H 2-ND : 00018030 6READ-STATEMENTS OR ASSIGNMENT-STATEMENTS WHICH STORE NUMERICAL /3900018040 7H VALUES INTO INPUT-ARGUMENTS. / /73H 3-RD : CALL00018050 8-STATEMENTS WHICH CALL SEVERAL GRAPHIC SUBROUTINES FOR) 00018060 WRITE(6,2501) 00018070 2501 FORMAT(1H , 51H INITIALIZATION, SCALING AND TERMINATION. 00018080 1 / /81H 4-TH : DIMENSION-STATEMENTS WHICH DECLARE ARRAYS FO00018090 2R GRAPHIC DATA-OUTPUT- /79H AREA, AND CALL-STATEMENTS F00018100 3OR INTERACTIVE OPERATIONS. (THIS IS THE /39H CASE ONLY I00018110 4N GRAPHIC DISPLAY) / / / /33H 5.02. SUBROUTINE NAPLOT(X,Y,IND) / /00018120 577H THIS SUBROUTINE CORRESPONDS TO SUBROUTINE-PLOT IN CAL00018130 6COMP-ROUTINES. /81H WHENEVER THIS SUBROUTINE IS CALLED, 00018140 7PEN OR BEAM MOVES FROM THE PRESENT /81H POSITION TO THE P00018150 8OINT(X,Y). HERE , PEN OR BEAM IS USED IN XY-PLOTTER /33H 00018160 9 OR G.D. ,RESPECTIVELY. /) 00018170 WRITE(6,2502) 00018180 2502 FORMAT(1H , 78H X : VARIABLE. REAL TYPE. FOR INPUT. X00018190 1-COORDINATE OF PEN OR BEAM. / /79H Y : VARIABLE. REAL TY00018200 2PE. FOR INPUT. Y-COORDINATE OF PEN OR BEAM. / /79H IND 00018210 3: VARIABLE. INTEGER TYPE. FOR INPUT. PARAMETER TO DESIGNA00018220 4TE /81H WHETHER THE LOCUS IS DRAWN OR NOT. WHEN IND EQU00018230 5ALS TO 3, THE LOCUS IS /65H NOT DRAWN. WHEN IND EQUALS 00018240 6TO 2 , THE LOCUS IS DRAWN./////////////////// 30X,10H--- 12 ---) 00018250 RETURN 00018260 END 00018270 SUBROUTINE NAMANS 00018280 C THE SECOND PART OF MANUAL OF NAMOD IS PRINTED. 00018290 WRITE(6,3000) 00018300 3000 FORMAT(1H1 //// 80(1H+) /81H SECTION 6. EXAMPLE OF INPUT-CARDS NE00018310 1CESSARY FOR DRAWING PERSPECTIVE DIAGRAMS OF /35H MOLECU00018320 2LES BY XY-PLOTTER. // 80(1H+) ////////81H IN THE FOLLOWIN00018330 3G EXAMPLE, 'DLIM', 'NUMAKE' AND 'NUCUT' ARE ASSIGNED TO /81H 00018340 4 BE 1.65 ,0 ,0 ,RESPECTIVELY. THEREFORE, BONDS ARE DRAWN BET00018350 5WEEN ATOM- /79H PAIRS WHICH HAVE ATOMIC DISTANCES LESS TH00018360 6AN 1.65 ANGSTROM. OBJECT- /79H MODULES OF PROGRAM-ELEM00018370 7ENTS CONSTITUTING NAMOD ARE MEMORIZED IN DISK- /81H PACK 00018380 8 AS SYSTEM-LIBRARY OR PRIVATE-LIBRARY. 1 ANGSTROM IN MOLECULE 00018390 9 /39H CORRESPONDS TO 1 CM ON PAPER. ////////////////////)00018400 WRITE(6,3001) 00018410 3001 FORMAT(1H ///////////////////// 30X,10H--- 13 ---) 00018420 WRITE(6,3100) 00018430 3100 FORMAT(1H1, 30H 6.01. EXAMPLE BY FACOM 230-75,2X,48(1H-), / 00018440 173H $NO A X ,BEPPU 00018450 2 / /25H $USER FL1978,PASSWORD /73H $NJOB 00018460 3 /00018470 4 /23H $FORTRANH LIST,,OPT2 /77H C MAIN OF NAMOD FOR FACOM 23000018480 5-75 WITH CALCOMP XY-PLOTTER AT NAGOYA UNIV. /59H DIMENSION 00018490 6 CO(3,1001),IE(1000),R(1001),BOND(3,4000) /43H DIMENSION I00018500 7ABMAK(2,20),IABCUT(2,20) /29H DIMENSION SYSTEM(20) ) 00018510 WRITE(6,3101) 00018520 3101 FORMAT(1H , 3300018530 1H CALL XINT(12HNAMOD NAMOD) /17H ANGSCM=1. /15H 00018540 2 NUDRAW=1 /27H DO 8000 NO=1,NUDRAW /27H READ(5,100) 00018550 3 SYSTEM /19H 100 FORMAT(20A4) /27H READ(5,120) NUATOM /00018560 417H 120 FORMAT(I4) /45H READ(5,130) ( IE(IA),IA=1,NUATOM00018570 5 ) /19H 130 FORMAT(80I1) /55H READ(5,140) ( (CO(J,IA),00018580 6J=1,3),IA=1,NUATOM ) /21H 140 FORMAT(6F12.0) /35H WRITE(00018590 76,150) SYSTEM,NUATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM00018600 8=',20A4 / 5X,'NUATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /00018610 949H CALL NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX)) 00018620 WRITE(6,3102) 00018630 3102 FORMAT(1H , 24H XC=0.5*(XMIN+XMAX) /25H YC=0.5*(YMIN+Y00018640 1MAX) /45H XYWIDE=1.1*AMAX1(XMAX-XMIN,YMAX-YMIN) /35H 00018650 2IF(XYWIDE.GT.25.0) GO TO 60 /25H XYWIDE=25./ANGSCM /21H 00018660 3 60 DXY=0.5*XYWIDE /47H CALL XVIEWP(XC-DXY,YC-DXY,XC+DXY,YC+00018670 4DXY) /21H CALL NEWPEN(2) /17H NUCB=4000 /17H NU00018680 5SIDE=17 /17H DLIM=1.65 /15H NUMAKE=0 /15H NUCU00018690 6T=0 /61H CALL NAMODI(CO,IE,R,NUATOM,BOND,NUCB,1.,1.,1.,NUSI00018700 7DE, /51H 1 DLIM,IABMAK,NUMAKE,IABCUT,NUCUT) /15H 00018710 8 8000 CONTINUE /17H CALL XEND /11H STOP /11H EN00018720 9D /33H SUBROUTINE NAPLOT(X,Y,IND)) 00018730 WRITE(6,3103) 00018740 3103 FORMAT(1H , 24H CALL PLOT(X,Y,IND) /13H RETURN /11H 00018750 1 END /33H $LINKRUNH LIST,MAP,XY=ON,TEK=ON /53H CUBANE (BY 00018760 2E.B.FLEISCHER,JACS VOL.86,Y1964,P3889) / 5H 16 /17H 66666666111100018770 31111 /73H 0.1091 0.7554 1.9058 0.9378 -0.00018780 41871 -0.4956 /73H -0.5074 1.1199 0.5295 1.00018790 55542 -0.5517 0.8807 /73H 0.1378 -0.7365 1.00018800 64807 0.9091 1.3047 -0.0705 /73H 1.5266 0.00018810 79388 1.3025 -0.4798 -0.3706 0.1077 /73H 2.00018820 82799 1.4160 1.7805 -1.2331 -0.8478 -0.3702) 00018830 WRITE(6,3104) 00018840 3104 FORMAT(1H , 72H -1.2711 1.7736 0.4148 2.3180 00018850 1 -1.2054 0.9954 /73H -0.2301 1.1412 2.8890 00018860 2 1.2770 -0.5730 -1.4787 /73H -0.1814 -1.4924 00018870 3 2.0727 1.2282 2.0607 -0.6625 /7H $JEND / 00018880 4 30X,10H--- 14 ---) 00018890 WRITE(6,3200) 00018900 3200 FORMAT(1H1 / /30H 6.02. EXAMPLE BY FACOM 230-48,2X,48(1H-), //00018910 1 /31H $ NJOB 4001FL1978,BEPPU,GI /19H $ FORTRAN SOURCE /69H 00018920 2C MAIN OF NAMOD FOR FACOM 230-48 WITH FACOM-6202B AT NAGOYA UNI00018930 3V. /59H DIMENSION CO(3,1001),IE(1000),R(1001),BOND(3,4000) 00018940 4 /43H DIMENSION IABMAK(2,20),IABCUT(2,20) /29H DIMENS00018950 5ION SYSTEM(20) /29H DIMENSION IOUTBU(128) /29H CALL00018960 6 PLOTS(IOUTBU,128) /27H READ(5,100) SYSTEM /19H 100 FORM00018970 7AT(20A4) /27H READ(5,120) NUATOM /17H 120 FORMAT(I4) /4500018980 8H READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 130 FORMAT(800018990 90I1)) 00019000 WRITE(6,3201) 00019010 3201 FORMAT(1H , 54H READ(5,140) ( (CO(J,IA),J=1,3),IA=1,NUATOM00019020 1 ) /21H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,NUA00019030 2TOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NUAT00019040 3OM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /49H CALL NAM00019050 4IMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /25H DO 10 IA=1,NUATOM /00019060 529H CO(1,IA)=CO(1,IA)-XMIN /29H 10 CO(2,IA)=CO(2,IA)-YMIN00019070 6 /27H CALL PLOT(5.,5.,-3) /17H NUCB=4000 /17H 00019080 7NUSIDE=17 /17H DLIM=1.65 /15H NUMAKE=0 /15H NU00019090 8CUT=0 /61H CALL NAMODI(CO,IE,R,NUATOM,BOND,NUCB,1.,1.,1.,NU00019100 9SIDE, /51H 1 DLIM,IABMAK,NUMAKE,IABCUT,NUCUT)) 00019110 WRITE(6,3202) 00019120 3202 FORMAT(1H , 26H CALL PLOT(0.,0.,999) /11H STOP /11H 00019130 1 END /33H SUBROUTINE NAPLOT(X,Y,IND) /25H CALL PLO00019140 2T(X,Y,IND) /13H RETURN /11H END /15H $ LINKRUN * /00019150 353H CUBANE (BY E.B.FLEISCHER,JACS VOL.86,Y1964,P3889) / 5H 1600019160 4 /17H 6666666611111111 /73H 0.1091 0.7554 1.9058 00019170 5 0.9378 -0.1871 -0.4956 /73H -0.5074 1.1199 00019180 6 0.5295 1.5542 -0.5517 0.8807 /73H 0.1378 00019190 7 -0.7365 1.4807 0.9091 1.3047 -0.0705 /73H 00019200 8 1.5266 0.9388 1.3025 -0.4798 -0.3706 0.00019210 91077) 00019220 WRITE(6,3203) 00019230 3203 FORMAT(1H , 72H 2.2799 1.4160 1.7805 -1.2331 00019240 1 -0.8478 -0.3702 /73H -1.2711 1.7736 0.4148 00019250 2 2.3180 -1.2054 0.9954 /73H -0.2301 1.1412 00019260 3 2.8890 1.2770 -0.5730 -1.4787 /73H -0.1814 00019270 4 -1.4924 2.0727 1.2282 2.0607 -0.6625 /11H $ 00019280 5GFD GI / 7H $ JEND /// 30X,10H--- 15 ---) 00019290 WRITE(6,3300) 00019300 3300 FORMAT(1H1, //28H 6.03. EXAMPLE BY HITAC-8800,2X,48(1H-) //00019310 1 /73H //BEPPU: JOB 0259954001,,JC=B, 00019320 2 / /15H PW=PASSWORD /13H //LPLOT DRUM /21H //LSUBPD Y00019330 31NAMOD /25H //FORTCG PARAM=(SOURCE) /65H C MAIN OF NAMOD F00019340 4OR HITAC-8800 WITH XY-PLOTTER AT TOKYO UNIV. /65H DIMENSION 00019350 5 CO(3,1001),IE(1000),R(1001) ,BOND(3,4000) /43H DIMENS00019360 6ION IABMAK(2,20),IABCUT(2,20) /29H DIMENSION SYSTEM(20) /00019370 753H CALL PLOTS(DUM1,DUM2,20HNAMODTOKYONAMODTOKYO) /27H 00019380 8 READ(5,100) SYSTEM /19H 100 FORMAT(20A4) /27H READ(5,100019390 920) NUATOM /17H 120 FORMAT(I4)) 00019400 WRITE(6,3301) 00019410 3301 FORMAT(1H , 44H READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 00019420 1 130 FORMAT(80I1) /57H READ(5,140) ( (CO(J,IA),J=1,3), I00019430 2A=1,NUATOM ) /21H 140 FORMAT(6F12.0) /35H WRITE(6,150) 00019440 3SYSTEM,NUATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4,00019450 4/ 5X,'NUATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /49H 00019460 5 CALL NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /25H DO 10 IA=100019470 6,NUATOM /29H CO(1,IA)=CO(1,IA)-XMIN /29H 10 CO(2,IA)=CO(00019480 72,IA)-YMIN /27H CALL PLOT(5.,5.,-3) /41H XYWIDE=AMAX100019490 8(XMAX-XMIN,YMAX-YMIN) /49H IF(XYWIDE.GT.25.) CALL FACTOR(200019500 95./XYWIDE) /17H NUCB=4000 /17H NUSIDE=17 ) 00019510 WRITE(6,3302) 00019520 3302 FORMAT(1H , 16H DLIM=1.65 /15H NUMAKE=0 /15H NU00019530 1CUT=0 /61H CALL NAMODI(CO,IE,R,NUATOM,BOND,NUCB,1.,1.,1.,NU00019540 2SIDE, /51H 1 DLIM,IABMAK,NUMAKE,IABCUT,NUCUT) /1700019550 3H CALL PLOTV /11H STOP /11H END /33H SUBR00019560 4OUTINE NAPLOT(X,Y,IND) /25H CALL PLOT(X,Y,IND) /13H RE00019570 5TURN /11H END / 3H /* /53H CUBANE (BY E.B.FLEISCHER,JACS00019580 6 VOL.86,Y1964,P3889) / 5H 16 /17H 6666666611111111 /73H 0.00019590 71091 0.7554 1.9058 0.9378 -0.1871 -0.4956 /00019600 873H -0.5074 1.1199 0.5295 1.5542 -0.5517 00019610 9 0.8807) 00019620 WRITE(6,3303) 00019630 3303 FORMAT(1H , 72H 0.1378 -0.7365 1.4807 0.9091 00019640 1 1.3047 -0.0705 /73H 1.5266 0.9388 1.3025 00019650 2 -0.4798 -0.3706 0.1077 /73H 2.2799 1.4160 00019660 3 1.7805 -1.2331 -0.8478 -0.3702 /73H -1.2711 00019670 4 1.7736 0.4148 2.3180 -1.2054 0.9954 /73H 00019680 5 -0.2301 1.1412 2.8890 1.2770 -0.5730 -1.00019690 64787 /73H -0.1814 -1.4924 2.0727 1.2282 2.00019700 70607 -0.6625 / 7H //END // 30X,10H--- 16 ---) 00019710 WRITE(6,3400) 00019720 3400 FORMAT(1H1 // 29H 6.04. EXAMPLE BY FACOM M-190,2X,48(1H-), ///00019730 1 /33H //BEPPU JOB DDC0589,,CLASS=B /15H //* MAIL 0729 /51H //00019740 2 EXEC PFTHCG,PRVLIB='DDC0589.NAMOD',DEST=CENTRAL /19H //FORT.SYSIN00019750 3 DD * /73H C MAIN OF NAMOD FOR FACOM M-190 WITH CALCOMP XY-PLOT00019760 4TER AT KYOTO UNIV. /61H DIMENSION CO(3,1001),IE(1000),R(10000019770 51), BOND(3,4000) /41H DIMENSION IABMAK(2,5),IABCUT(2,5) /00019780 629H DIMENSION SYSTEM(20) /17H CALL PLOTS /27H 00019790 7READ(5,100) SYSTEM /19H 100 FORMAT(20A4) /27H READ(5,12000019800 8) NUATOM /17H 120 FORMAT(I4) /45H READ(5,130) ( IE(IA)00019810 9,IA=1,NUATOM ) /19H 130 FORMAT(80I1)) 00019820 WRITE(6,3401) 00019830 3401 FORMAT(1H , 56H READ(5,140) ( (CO(J,IA),J=1,3), IA=1,NUAT00019840 1OM ) /21H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,N00019850 2UATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NU00019860 3ATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /49H CALL N00019870 4AMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /25H DO 10 IA=1,NUATOM 00019880 5 /29H CO(1,IA)=CO(1,IA)-XMIN /29H 10 CO(2,IA)=CO(2,IA)-YM00019890 6IN /27H CALL PLOT(5.,5.,-3) /17H NUCB=4000 /17H 00019900 7 NUSIDE=17 /17H DLIM=1.65 /15H NUMAKE=0 /15H 00019910 8NUCUT=0 /61H CALL NAMODI(CO,IE,R,NUATOM,BOND,NUCB,1.,1.,1.,00019920 9NUSIDE, /51H 1 DLIM,IABMAK,NUMAKE,IABCUT,NUCUT)) 00019930 WRITE(6,3402) 00019940 3402 FORMAT(1H , 26H CALL PLOT(0.,0.,999) /11H STOP /11H 00019950 1 END /33H SUBROUTINE NAPLOT(X,Y,IND) /25H CALL PLO00019960 2T(X,Y,IND) /13H RETURN /11H END /17H //GO.SYSIN DD * 00019970 3 //26H ( DATA CARDS ) //3H // ////////// 00019980 4 30X,10H--- 17 ---) 00019990 WRITE(6,3500) 00020000 3500 FORMAT(1H1 / /29H 6.05. EXAMPLE BY ACOS 77-700,2X,48(1H-) //00020010 1 / /41H $ JOB K4001W1265$PASSWORD,MAIL /19H $ LIBRA00020020 2RY LD /15H $ FORTRAN /65H C MAIN OF NAMOD FOR ACOS 77-70000020030 3 WITH DRAFTER AT TOHOKU UNIV. /55H DIMENSION CO(3,501),IE(00020040 4500),R(501),BOND(3,2000) /43H DIMENSION IABMAK(2,20),IABCUT00020050 5(2,20) /29H DIMENSION SYSTEM(20) /21H CALL DRFSTR(1)00020060 6 /19H CALL DRFMIL /27H READ(5,100) SYSTEM /19H 1000020070 70 FORMAT(20A4) /27H READ(5,120) NUATOM /17H 120 FORMAT(I00020080 84) /45H READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 130 FO00020090 9RMAT(80I1)) 00020100 WRITE(6,3501) 00020110 3501 FORMAT(1H , 54H READ(5,140) ( (CO(J,IA),J=1,3),IA=1,NUATOM00020120 1 ) /21H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,NUA00020130 2TOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NUAT00020140 3OM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) , /49H 00020150 4CALL NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /25H DO 10 IA=1,N00020160 5UATOM /29H CO(1,IA)=CO(1,IA)-XMIN /29H 10 CO(2,IA)=CO(2,00020170 6IA)-YMIN /27H CALL ORIGIN(10.,10.) /17H NUCB=2000 /1700020180 7H NUSIDE=17 /17H DLIM=1.65 /15H NUMAKE=0 /15H 00020190 8 NUCUT=0 /17H ANGSCM=1.0 /49H C UNIT OF LENGTH ON 00020200 9PAPER IS MILLI-METER. ) 00020210 WRITE(6,3502) 00020220 3502 FORMAT(1H , 42H CALL FACTOR(10.0*ANGSCM,10.0*ANGSCM) /61H 00020230 1 CALL NAMODI(CO,IE,R,NUATOM,BOND,NUCB,1.,1.,1.,NUSIDE, /51H 00020240 2 1 DLIM,IABMAK,NUMAKE,IABCUT,NUCUT) /19H CALL D00020250 3RFEND /11H STOP /11H END /33H SUBROUTINE NAPLO00020260 4T(X,Y,IND) /39H IF(IND.EQ.3) CALL LINE2(X,Y,2) /39H 00020270 5IF(IND.EQ.2) CALL LINE2(X,Y,1) /13H RETURN /11H END 00020280 6 /15H $ FORTRAN /39H $ PRMFL S*,R,S,K4001W1265/NAMOD /00020290 711H $ GO /27H $ LIMITS 5,60K,,8000 /21H $ CPROC 00020300 8 DRFT / /27H ( DATA CARDS ) / /15H $ ENDJOB , 00020310 9//// ,30X,10H--- 18 ---) 00020320 WRITE(6,3600) 00020330 3600 FORMAT(1H1 / 26H 6.06. EXAMPLE BY CDC-6600,2X,48(1H-) / /00020340 1 /15H BEPPU,P2,MT1. /19H $IDA,103507,BEPPU. /11H BETA,OFF. / 9H 00020350 2FTN,L=0. / 5H LGO. /23H LABEL,XX,W,L=PLOT,T=7. /17H REWIND,TAPE1,X00020360 3X. /15H COPY,TAPE1,XX. /11H UNLOAD,XX. / /65H PROGRAM BEPPU(00020370 4INPUT,OUTPUT,TAPE5=INPUT,TAPE6=OUTPUT,TAPE1) /77H C MAIN OF NAMO00020380 5D FOR CDC-6600 AT CENTURY-RESEARCH-CENTER CO.LTD IN NAGOYA. /53H 00020390 6 DIMENSION CO(3,51),IE(50),R(51), BOND(3,200) /41H DI00020400 7MENSION IABMAK(2,5),IABCUT(2,5) /29H DIMENSION SYSTEM(20) 00020410 8 /27H DIMENSION BUF(1024) /29H CALL PLOTS(BUF,1024,1)00020420 9 /17H CALL P763M) 00020430 WRITE(6,3601) 00020440 3601 FORMAT(1H , 26H READ(5,100) SYSTEM /19H 100 FORMAT(20A4)00020450 1 /27H READ(5,120) NUATOM /17H 120 FORMAT(I4) /45H 00020460 2READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 130 FORMAT(80I1) /5700020470 3H READ(5,140) ( (CO(J,IA),J=1,3), IA=1,NUATOM ) /21H 00020480 4140 FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,NUATOM /65H 00020490 5150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NUATOM=',I4) /3300020500 6H CALL NAPRIN(CO,IE,NUATOM) /49H CALL NAMIMA(CO,NUATO00020510 7M,XMIN,XMAX,YMIN,YMAX) /25H DO 10 IA=1,NUATOM /33H CO00020520 8(1,IA)=CO(1,IA)-XMIN+5. /33H 10 CO(2,IA)=CO(2,IA)-YMIN+5. /4700020530 9H C UNIT OF LENGTH ON PAPER IS MILLI-METER. ) 00020540 WRITE(6,3602) 00020550 3602 FORMAT(1H , 50H CALL OFFSET(0.,0.01,0.,0.01) 00020560 1 /15H NUCB=200 /17H NUSIDE=17 /17H DLIM=1.65 /00020570 215H NUMAKE=0 /15H NUCUT=0 /61H CALL NAMODI(CO,I00020580 3E,R,NUATOM,BOND,NUCB,1.,1.,1.,NUSIDE, /51H 1 DLIM00020590 4,IABMAK,NUMAKE,IABCUT,NUCUT) /27H CALL PLOT(0.,0.,999) /11H 00020600 5 STOP /11H END /33H SUBROUTINE NAPLOT(X,Y,IND) /00020610 625H CALL PLOT(X,Y,IND) /13H RETURN /11H END / 00020620 7 / 25H ( DATA CARDS ) / 00020630 8 7H JOBEND / 30X,10H--- 19 ---) 00020640 WRITE(6,4000) 00020650 4000 FORMAT(1H1 /// 80(1H+) /81H SECTION 7. EXAMPLE OF INPUT-CARDS NE00020660 1CESSARY FOR DRAWING PERSPECTIVE DIAGRAMS OF /65H MOLECU00020670 2LES BY REFLESH-TYPE G.D. OR STORAGE-TYPE G.D. // ,80(1H+) /////00020680 3 /75H INTERACTIVE OPERATIONS ARE PERFORMED WITH FUNCTION-00020690 4KEY AND ALPHA- /79H NUMERIC KEY-BOARD. LIGHT-PEN IS NOT00020700 5 EMPLOYED. THE CORRESPONDENCE /61H BETWEEN FUNCTION-KE00020710 6Y AND OPERATION IS AS FOLLOWS ; / /33H FK 1 : NEW DATA ARE00020720 7 READ. /43H FK 3 : SUBROUTINE-NACARR IS CALLED. /43H 00020730 8FK 4 : SUBROUTINE-NAEULR IS CALLED. /43H FK 5 : SUBROUTINE00020740 9-NAARBR IS CALLED.) 00020750 WRITE(6,4001) 00020760 4001 FORMAT(1H , 74H FK 6 : VALUES IN THE ARRAY-'CO' ARE ASSIGNE00020770 1D TO THE ARRAY-'COOLD'. /47H FK 8 : ATOMIC COORDINATES ARE00020780 2 PRINTED. /71H FK 9 : ATOMIC DISTANCES AND ATOMIC VALENCE-00020790 3ANGLES ARE PRINTED. /59H FK10 : THE ORDINAL NUMBERS OF ATO00020800 4MS ARE DISPLAYED. /79H FK12 : THE DIAGRAM ON C.R.T. IS CO00020810 5PIED. WHEN THIS KEY IS PUSHED FOR /81H THE FIRST TIME,00020820 6 THE DATE AND THE ORDINAL NUMBER OF COPIES ARE INPUTTED. /41H 00020830 7 FK16 : GRAPHIC JOB IS TERMINATED. ////////////////////////// 00020840 8//////// ,30X,10H--- 20 ---) 00020850 WRITE(6,4100) 00020860 4100 FORMAT(1H1 / /30H 7.01. EXAMPLE BY FACOM 230-48,2X,40(1H-) 00020870 1 / /31H $ NJOB 4001FL1978,BEPPU,GI /19H $ FORTRAN SOURCE /00020880 277H C MAIN OF NAMOD FOR FACOM 230-48 WITH REF.GD(FACOM 6233A) AT00020890 3 NAGOYA UNIV. /81H OPTION FILE(15,,,1,F) 00020900 4 HARDCOPY /55H DIMENSION CO(3,601)00020910 5,IE(600),R(601),BOND(3,2400) /43H DIMENSION IABMAK(2,10),IA00020920 6BCUT(2,10) /41H DIMENSION SYSTEM(20),COOLD(3,600) /49H 00020930 7 DIMENSION GCT(500),GDOA1(9000),GOPT1(12) /29H CALL GOPEN00020940 8(1,GCT,500) /35H CALL GDOA('F33',GDOA1,9000) /33H CA00020950 9LL GMASK(1,'MOF',1,-32) ) 00020960 WRITE(6,4101) 00020970 4101 FORMAT(1H , 48H CALL GLIGHT(1,'ON',1,3,4,5,6,8,9,10,12,16) /00020980 117H MR98=-1350 /17H IR86=1200 /13H IND=0 /27H 00020990 2 1001 CALL GCLEAR(1,'BUF') /27H READ(5,100) SYSTEM /19H 00021000 3100 FORMAT(20A4) /27H READ(5,120) NUATOM /17H 120 FORMAT00021010 4(I4) /45H READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 130 00021020 5FORMAT(80I1) /55H READ(5,140) ( (CO(J,IA),J=1,3),IA=1,NUAT00021030 6OM ) /21H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,N00021040 7UATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NU00021050 8ATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /25H DO 10 00021060 9IA=1,NUATOM /19H DO 10 J=1,3 ) 00021070 WRITE(6,4102) 00021080 4102 FORMAT(1H , 26H 10 COOLD(J,IA)=CO(J,IA) /15H 2000 CONTINUE /3700021090 1H CALL GNAME(GDOA1,GOPT1,'CLR') /49H CALL NAMIMA(CO,N00021100 2UATOM,XMIN,XMAX,YMIN,YMAX) /29H XCENTR=0.5*(XMIN+XMAX) /29H 00021110 3 YCENTR=0.5*(YMIN+YMAX) /47H XYWID=1.2*AMAX1(XMAX-XCENT00021120 4R,YMAX-YCENTR) /39H CALL GRIDS(GOPT1,0,0,1448,1448) /51H 00021130 5 CALL GRIDU(GOPT1,XCENTR,YCENTR,XYWID,XYWID) /17H NUCB=200021140 6400 /17H NUSIDE=17 /17H DLIM=1.65 /15H NUMAKE00021150 7=0 /15H NUCUT=0 /61H CALL NAMODI(CO,IE,R,NUATOM,BOND,00021160 8NUCB,1.,1.,1.,NUSIDE, /51H 1 DLIM,IABMAK,NUMAKE,I00021170 9ABCUT,NUCUT) /27H 6000 CALL GCLEAR(1,'BUF')) 00021180 WRITE(6,4103) 00021190 4103 FORMAT(1H , 26H CALL GDISP(1,GDOA1) /29H CALL GETID(100021200 1,ID1,ID2) /61H CALL GJUMP(&600,ID1,ID2,&1001,&1003,&1004,&100021210 2005,&1006, /61H 1 &1008,&1009,&1010,&100021220 3012,&1016) /59H 600 CALL GLIST( 0,1, 0,3, 0,4, 0,00021230 45, 0,6, /61H 1 0,8, 0,9, 0,10, 0,1200021240 5, 0,16) /17H GO TO 6000 /// ,30X,10H--- 21 ---)00021250 WRITE(6,4104) 00021260 4104 FORMAT(1H1 ///65H 1003 CALL GKEYIN(1,MR98,IR86,&603,'SML',IACENT,00021270 1ANGX,ANGY,ANGZ) /67H 603 FORMAT('IACENT=',I4,'ANGX=',F9.4,'ANGY00021280 2=',F9.4,'ANGZ=',F9.4) /57H CALL NACARR(COOLD,NUATOM,IACENT,00021290 3ANGX,ANGY,ANGZ,CO) /17H GO TO 2000 /63H 1004 CALL GKEYIN(1,00021300 4MR98,IR86,&604,'SML',IACENT,THETA,PHI,PSI) /65H 604 FORMAT('IACE00021310 5NT=',I4,'THETA=',F9.4,'PHI=',F9.4,'PSI=',F9.4) /57H CALL NAE00021320 6ULR(COOLD,NUATOM,IACENT,THETA,PHI,PSI,CO) /17H GO TO 2000 /00021330 761H 1005 CALL GKEYIN(1,MR98,IR86,&605,'SML',IAINI,IAFIN,OMEGA) /00021340 853H 605 FORMAT('IAINI=',I4,'IAFIN=',I4,'OMEGA=',F9.4) /53H 00021350 9 CALL NAARBR(COOLD,NUATOM,IAINI,IAFIN,OMEGA,CO)) 00021360 WRITE(6,4105) 00021370 4105 FORMAT(1H , 16H GO TO 2000 /15H 1006 CONTINUE /25H DO00021380 1 60 IA=1,NUATOM /19H DO 60 J=1,3 /27H 60 COOLD(J,IA)=CO00021390 2(J,IA) /17H GO TO 6000 /33H 1008 CALL NAPRIN(CO,IE,NUATOM) 00021400 3 /17H GO TO 6000 /29H 1009 CALL NADIST(CO,NUATOM) /33H 00021410 4 CALL NAANGL(CO,NUATOM,1.8) /17H GO TO 6000 /15H 1010 CONT00021420 5INUE /25H DO 70 IA=1,NUATOM /47H CALL GSBEAM(CO(1,IA)00021430 6+0.06,CO(2,IA)+0.1) /13H IIA=IA /33H CALL GCHAR(&610,00021440 7'SML',IIA) /17H 610 FORMAT(I4) /15H 70 CONTINUE /17H GO00021450 8 TO 6000 /65H 1012 IF(IND.EQ.0) CALL GKEYIN(1,MR98,IR86,&612,'LAG00021460 9',DATE,NOHC) /43H 612 FORMAT('DATE=',F7.4,'NOHC=',I4,']') ) 00021470 WRITE(6,4106) 00021480 4106 FORMAT(1H , 48H CALL HARDCP(SYSTEM,XYWID,1.,DATE,NOHC,25.) /00021490 113H IND=1 /17H GO TO 6000 /25H 1016 CALL GIRCTR(GDOA00021500 21) /21H CALL GCLOSE(1) /11H STOP /11H END /35H 00021510 3 SUBROUTINE NAPLOT(X,Y,IND) /37H IF(IND.EQ.3) CALL G00021520 4SBEAM(X,Y) /37H IF(IND.EQ.2) CALL GVECTR(X,Y) /13H RE00021530 5TURN /11H END ////////////// ,30X,10H--- 22 ---)00021540 WRITE(6,4107) 00021550 4107 FORMAT(1H1 ///61H SUBROUTINE HARDCP(SYSTEM,XYWID,ANGSCM,DATE00021560 1,NOHC,XMOVE) /81H C IF ANGSCM EQUALS TO 2, 1 ANGSTROM IN MOLEC00021570 2ULE CORRESPONDS TO 2 CM ON PAPER /81H DEFINE FILE 15(256,12800021580 3,U,IR) HARDCOPY /81H CO00021590 4MMON/HDIR/ IR HA00021600 5RDCOPY /29H DIMENSION SYSTEM(20) /29H DIMENSION IOU00021610 6TBU(128) / 3H C /29H CALL PLOTS(IOUTBU,128) /21H T=XY00021620 7WID+XYWID /23H FRAMSI=T*ANGSCM /41H IF(FRAMSI.LE.25.00021630 80) GO TO 10 /19H FRAMSI=24.9 /23H ANGSCM=FRAMS00021640 9I/T /15H 10 CONTINUE) 00021650 WRITE(6,4108) 00021660 4108 FORMAT(1H , 30H XXXX=-0.8 *XYWID*ANGSCM /33H IF(XXXX.00021670 1GT.-4.0) XXXX=-4.0 /49H CALL SYMBOL(XXXX,12.0,0.20,SYSTEM,0.00021680 20,80) /19H XXX=XXXX+1.5 /45H CALL NUMBER(XXX,11.5,0.100021690 375,DATE,0.0,4) /17H XX=XXXX+4. /23H HCNO=FLOAT(NOHC) /00021700 445H CALL NUMBER(XX,11.5,0.175,HCNO,0.0,-1) /29H CALL P00021710 5LOT(0.0,0.0,-3) /27H CALL HDMOVE(1,15,2) /79H HCFACT00021720 6=10. NAGOYA00021730 7 /39H SCALE=FRAMSI*0.00283089 *HCFACT /33H CALL HDCOP00021740 8Y(15,2,SCALE,-1) /31H CALL PLOT(XMOVE,0.0,999) /51H WR00021750 9ITE(6,100) DATE,NOHC,ANGSCM,FRAMSI,XMOVE ) 00021760 WRITE(6,4109) 00021770 4109 FORMAT(1H , 66H 100 FORMAT(1H / 20X,'DATE=',F7.4,5X,'NO. OF HAR00021780 1D COPY=',I4,10X, /71H 1' 1 ANGST.=',F5.2,'CM',5X,'FRAME SIZE00021790 2=',F6.2,5X,'X MOVE=',F6.2) /19H NOHC=NOHC+1 /13H RETU00021800 3RN /11H END /31H $ LINKRUN * /53H CUBA00021810 4NE (BY E.B.FLEISCHER,JACS VOL.86,Y1964,P3889) / 5H 16 /17H 666600021820 5666611111111 /73H 0.1091 0.7554 1.9058 0.937800021830 6 -0.1871 -0.4956 /73H -0.5074 1.1199 0.529500021840 7 1.5542 -0.5517 0.8807 /73H 0.1378 -0.736500021850 8 1.4807 0.9091 1.3047 -0.0705 /73H 1.526600021860 9 0.9388 1.3025 -0.4798 -0.3706 0.1077) 00021870 WRITE(6,4110) 00021880 4110 FORMAT(1H , 72H 2.2799 1.4160 1.7805 -1.2331 00021890 1 -0.8478 -0.3702 /73H -1.2711 1.7736 0.4148 00021900 2 2.3180 -1.2054 0.9954 /73H -0.2301 1.1412 00021910 3 2.8890 1.2770 -0.5730 -1.4787 /73H -0.1814 00021920 4 -1.4924 2.0727 1.2282 2.0607 -0.6625 /11H $ 00021930 5GFD GI / 7H $ JEND ////////// 30X,10H--- 23 ---) 00021940 WRITE(6,4200) 00021950 4200 FORMAT(1H1 ///30H 7.02. EXAMPLE BY FACOM 230-48,2X,48(1H-) / 00021960 1 /31H $ NJOB 4001FL1978,BEPPU,GS /15H $ FORTRAN * /77H 00021970 2C MAIN OF NAMOD FOR FACOM 230-48 WITH STO.GD(FACOM 6234B) AT NAG00021980 3OYA UNIV. /65H C MODIFIED GRASP IS USED AS GRAPHIC SUBROU00021990 4TINE-PACKAGE. /61H DIMENSION CO(3,1001),IE(1000),R(1001) 00022000 5 ,BOND(3,4000) /43H DIMENSION IABMAK(2,10),IABCUT(2,10) /4200022010 6H DIMENSION SYSTEM(20),COOLD(3,1000) /4X,57H DIMENSION I00022020 7CONT(3000),IGDCA(500),IGDSA(50),IARRAY(2) /27H COMMON/IGRAS00022030 8P/ IGDS /15H NULL=-5 /13H IND=0 /39H CALL ING00022040 9SP(IGSP,NULL,ICONT,3000)) 00022050 WRITE(6,4201) 00022060 4201 FORMAT(1H , 78H NOUNIT=3 00022070 1 NAGOYA /57H CALL INDEV(IGSP,NOUNIT,IDE00022080 2V,1280,256,1,IGDCA,500) /35H CALL INGDS(IDEV,IGDS,IGDSA) /00022090 331H CALL CRATL(IDEV,IATTEN) /35H CALL ENATN(IATTEN,1,00022100 4-16,32) /25H CALL SDATM(IGDS,1) /25H CALL SCHAM(IGDS,00022110 53) /41H CALL SGDSL(IGDS,0.,0.,1023.,1023.) / 3H C /15H 10000022120 61 CONTINUE /27H READ(5,100) SYSTEM /19H 100 FORMAT(20A4)00022130 7 /27H READ(5,120) NUATOM /17H 120 FORMAT(I4) /45H 00022140 8READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 130 FORMAT(80I1) /5500022150 9H READ(5,140) ( (CO(J,IA),J=1,3),IA=1,NUATOM ) ) 00022160 WRITE(6,4202) 00022170 4202 FORMAT(1H , 20H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYST00022180 1EM,NUATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X00022190 2,'NUATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /25H DO00022200 3 10 IA=1,NUATOM /19H DO 10 J=1,3 /27H 10 COOLD(J,IA)=CO00022210 4(J,IA) / 3H C /15H 2000 CONTINUE /23H CALL ERASE(IDEV) /4900022220 5H CALL NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /45H XYWI00022230 6DE=1.1*AMAX1(XMAX-XMIN,YMAX-YMIN) /21H DXY=0.1*XYWIDE /65H 00022240 7 CALL SDATL(IGDS,XMIN-DXY,YMIN-DXY,XMIN+XYWIDE,YMIN+XYWIDE) /00022250 817H NUCB=4000 /17H NUSIDE=17 /17H DLIM=1.65 /00022260 915H NUMAKE=0 /15H NUCUT=0 ) 00022270 WRITE(6,4203) 00022280 4203 FORMAT(1H , 60H CALL NAMODI(CO,IE,R,NUATOM,BOND,NUCB,1.,1.,100022290 1.,NUSIDE, /51H 1 DLIM,IABMAK,NUMAKE,IABCUT,NUCUT)00022300 2 /23H CALL EXEC(IGDS) /63H 6000 CALL RQATN(IATTEN,ICODE,2,00022310 3IARRAY,1,3,4,5,6,8,9,10,12,16) /65H GO TO (1001,6000,1003,1000022320 404,1005,1006,6000,1008,1009,1010, /51H 1 6000,1012,60000022330 50,6000,6000,1016),ICODE , 00022340 6 // 30X,10H--- 24 ---, // 00022350 7 ///// / , 00022360 831H 1003 CALL INCURS(IDEV,0,1000) /43H CALL RQATN(IATTEN,IC00022370 9ODE,2,IARRAY,32)) 00022380 WRITE(6,4204) 00022390 4204 FORMAT(1H , 46H CALL MGREAD(IDEV,1,&603,IACENT,IX,IY,IZ) /1900022400 1H 603 FORMAT(4I4) /21H ANGX=FLOAT(IX) /21H ANGY=FLO00022410 2AT(IY) /21H ANGZ=FLOAT(IZ) /57H CALL NACARR(COOLD,NUAT00022420 3OM,IACENT,ANGX,ANGY,ANGZ,CO) /17H GO TO 2000 /31H 1004 CALL00022430 4 INCURS(IDEV,0,1000) /43H CALL RQATN(IATTEN,ICODE,2,IARRAY,300022440 52) /53H CALL MGREAD(IDEV,1,&604,IACENT,ITHE,IPHI,IPSI) /19H 00022450 6 604 FORMAT(4I4) /25H THETA=FLOAT(ITHE) /23H PHI=FL00022460 7OAT(IPHI) /23H PSI=FLOAT(IPSI) /57H CALL NAEULR(COOL00022470 8D,NUATOM,IACENT,THETA,PHI,PSI,CO) /17H GO TO 2000 /31H 10000022480 95 CALL INCURS(IDEV,0,1000)) 00022490 WRITE(6,4205) 00022500 4205 FORMAT(1H , 42H CALL RQATN(IATTEN,ICODE,2,IARRAY,32) /51H 00022510 1 CALL MGREAD(IDEV,1,&605,IAINI,IAFIN,IOMEGA) /19H 605 FORMAT00022520 2(3I4) /27H OMEGA=FLOAT(IOMEGA) /53H CALL NAARBR(COOL00022530 3D,NUATOM,IAINI,IAFIN,OMEGA,CO) /17H GO TO 2000 /15H 1006 CO00022540 4NTINUE /25H DO 60 IA=1,NUATOM /19H DO 60 J=1,3 /27H 00022550 5 60 COOLD(J,IA)=CO(J,IA) /17H GO TO 6000 /33H 1008 CALL N00022560 6APRIN(CO,IE,NUATOM) /17H GO TO 6000 /29H 1009 CALL NADIST(00022570 7CO,NUATOM) /33H CALL NAANGL(CO,NUATOM,1.8) /17H GO TO 00022580 86000 /15H 1010 CONTINUE /25H DO 70 IA=1,NUATOM /51H 00022590 9CALL STPOS(IGDS,CO(1,IA)+0.06,CO(2,IA)+0.1) /13H IIA=IA) 00022600 WRITE(6,4206) 00022610 4206 FORMAT(1H , 44H CALL MPTEXT(IGDS,NULL,NULL,&610,IIA) /17H 00022620 1 610 FORMAT(I4) /15H 70 CONTINUE /23H CALL EXEC(IGDS) /00022630 217H GO TO 6000 // 00022640 3 // ////// ,30X,10H--- 25 ---, 00022650 4 //// //////// /29H 00022660 5 1012 IF(IND.NE.0) GO TO 80 /31H CALL INCURS(IDEV,0,900) /00022670 643H CALL RQATN(IATTEN,ICODE,2,IARRAY,32) /49H CALL MGR00022680 7EAD(IDEV,1,&605,IYEAR,IDATE,NOHC) /43H 80 CALL STPOS(IGDS,XMIN00022690 8,YMAX+0.55*DXY) /69H CALL MPTEXT(IGDS,NULL,NULL,&612,SYSTEM00022700 9(1),SYSTEM(2),SYSTEM(3),) 00022710 WRITE(6,4207) 00022720 4207 FORMAT(1H , 72H 1 SYSTEM(4),SYSTEM(5),SYSTEM(6),SYSTEM(7)00022730 1,SYSTEM(8),SYSTEM(9), /67H 2 SYSTEM(10),SYSTEM(11),SYSTE00022740 2M(12),SYSTEM(13),SYSTEM(14), /57H 3 SYSTEM(15),SYSTEM(16)00022750 3,SYSTEM(17),SYSTEM(18)) /19H 612 FORMAT(18A4) /45H CALL S00022760 4TPOS(IGDS,XMIN+2.,YMAX+0.1*DXY) /57H CALL MPTEXT(IGDS,NULL,00022770 5NULL,&712,IYEAR,IDATE,NOHC) /29H 712 FORMAT(I4,2X,I4,2X,I4) /2300022780 6H CALL EXEC(IGDS) /37H WRITE(6,812) IYEAR,IDATE,NOHC 00022790 7 /71H 812 FORMAT(1H / 20X,'YEAR=',I4,' DATE=',I4,5X,'NO. OF HA00022800 8RD COPY=', /11H 1 I4) /23H CALL SCOPY(IDEV) /19H 00022810 9NOHC=NOHC+1 /13H IND=1 /17H GO TO 6000 / 3H C ) 00022820 WRITE(6,4208) 00022830 4208 FORMAT(1H 22H 1016 CALL ERASE(IDEV) /23H CALL TMGSP(IGSP)00022840 1 /11H STOP /11H END /35H SUBROUTINE NAPLOT(X,Y00022850 2,IND) /27H COMMON/IGRASP/ IGDS /41H IF(IND.EQ.3) CA00022860 3LL STPOS(IGDS,X,Y) /41H IF(IND.EQ.2) CALL PLINE(IGDS,X,Y) /00022870 413H RETURN /11H END /19H $ LINKRUN JOBK=GS /53H CU00022880 5BANE (BY E.B.FLEISCHER,JACS VOL.86,Y1964,P3889) / 5H 16 /17H 6600022890 666666611111111 /73H 0.1091 0.7554 1.9058 0.9300022900 778 -0.1871 -0.4956 /73H -0.5074 1.1199 0.5200022910 895 1.5542 -0.5517 0.8807 /73H 0.1378 -0.7300022920 965 1.4807 0.9091 1.3047 -0.0705) 00022930 WRITE(6,4209) 00022940 4209 FORMAT(1H , 72H 1.5266 0.9388 1.3025 -0.4798 00022950 1 -0.3706 0.1077 /73H 2.2799 1.4160 1.7805 00022960 2 -1.2331 -0.8478 -0.3702 /73H -1.2711 1.7736 00022970 3 0.4148 2.3180 -1.2054 0.9954 /73H -0.2301 00022980 4 1.1412 2.8890 1.2770 -0.5730 -1.4787 /73H 00022990 5 -0.1814 -1.4924 2.0727 1.2282 2.0607 -0.00023000 66625 /11H $ GFD GS / 7H $ JEND /////// 30X,10H--- 26 ---) 00023010 RETURN 00023020 END 00023030 SUBROUTINE NAMANT 00023040 C THE THIRD PART OF MANUAL OF NAMOD IS PRINTED. 00023050 WRITE(6,4300) 00023060 4300 FORMAT(1H1 / /30H 7.03. EXAMPLE BY FACOM 230-48,2X,48(1H-) // 00023070 121H $ KJOB DDC0589,NAMOD /23H $ FORTRAN SOURCE,NOMAP /75H C MAIN00023080 2 OF NAMOD FOR FACOM 230-48 WITH STO.GD(FACOM 6234B) AT KYOTO UNIV.00023090 3 /65H C ORIGINAL GRASP IS USED AS GRAPHIC SUBROUTINE-PACKA00023100 4GE. /61H DIMENSION ICONT(3000),IGDCA(500),IGDSA(50),IARRAY00023110 5(2) /61H DIMENSION CO(3,301),IE(300),R(301) ,BOND(3,1200023120 600) /43H DIMENSION IABMAK(2,10),IABCUT(2,10) /41H DI00023130 7MENSION SYSTEM(20),COOLD(3,300) /37H DIMENSION ISTOR3(6),I00023140 8STOR4(8) /27H COMMON/IGRASP/ IGDS /15H NULL=-5 /13H 00023150 9 IND=0 /39H CALL INGSP(IGSP,NULL,ICONT,3000)) 00023160 WRITE(6,4301) 00023170 4301 FORMAT(1H , 78H NOUNIT=2 00023180 1 KYOTO /57H CALL INDEV(IGSP,NOUNIT,IDE00023190 2V,1280,256,1,IGDCA,500) /35H CALL INGDS(IDEV,IGDS,IGDSA) /00023200 331H CALL CRATL(IDEV,IATTEN) /35H CALL ENATN(IATTEN,1,00023210 4-16,32) /25H CALL SDATM(IGDS,1) /25H CALL SCHAM(IGDS,00023220 53) /41H CALL SGDSL(IGDS,0.,0.,1023.,1023.) / 3H C /15H 10000023230 61 CONTINUE /27H READ(5,100) SYSTEM /19H 100 FORMAT(20A4)00023240 7 /27H READ(5,120) NUATOM /17H 120 FORMAT(I4) /45H 00023250 8READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 130 FORMAT(80I1) /5500023260 9H READ(5,140) ( (CO(J,IA),J=1,3),IA=1,NUATOM ) ) 00023270 WRITE(6,4302) 00023280 4302 FORMAT(1H , 20H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYST00023290 1EM,NUATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X00023300 2,'NUATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /25H DO00023310 3 10 IA=1,NUATOM /19H DO 10 J=1,3 /27H 10 COOLD(J,IA)=CO00023320 4(J,IA) / 3H C /15H 2000 CONTINUE /23H CALL ERASE(IDEV) /4900023330 5H CALL NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /45H XYWI00023340 6DE=1.1*AMAX1(XMAX-XMIN,YMAX-YMIN) /21H DXY=0.1*XYWIDE /65H 00023350 7 CALL SDATL(IGDS,XMIN-DXY,YMIN-DXY,XMIN+XYWIDE,YMIN+XYWIDE) /00023360 817H NUCB=1200 /17H NUSIDE=17 /17H DLIM=1.65 /00023370 915H NUMAKE=0 /15H NUCUT=0 ) 00023380 WRITE(6,4303) 00023390 4303 FORMAT(1H , 60H CALL NAMODI(CO,IE,R,NUATOM,BOND,NUCB,1.,1.,100023400 1.,NUSIDE, /51H 1 DLIM,IABMAK,NUMAKE,IABCUT,NUCUT)00023410 2 /23H CALL EXEC(IGDS) /63H 6000 CALL RQATN(IATTEN,ICODE,2,00023420 3IARRAY,1,3,4,5,6,8,9,10,12,16) /65H GO TO (1001,6000,1003,1000023430 404,1005,1006,6000,1008,1009,1010, /51H 1 6000,1012,60000023440 50,6000,6000,1016),ICODE // 30X,10H--- 27 ---) 00023450 WRITE(6,4304) 00023460 4304 FORMAT(1H1 ///31H 1003 CALL INCURS(IDEV,0,1000) /43H CALL R00023470 1QATN(IATTEN,ICODE,2,IARRAY,32) /33H CALL GREAD(IDEV,ISTOR4,100023480 26) /45H DECODE(16,603,ISTOR4) IACENT,IX,IY,IZ /19H 603 FO00023490 3RMAT(4I4) /21H ANGX=FLOAT(IX) /21H ANGY=FLOAT(IY) /2100023500 4H ANGZ=FLOAT(IZ) /57H CALL NACARR(COOLD,NUATOM,IACENT,00023510 5ANGX,ANGY,ANGZ,CO) /17H GO TO 2000 /31H 1004 CALL INCURS(ID00023520 6EV,0,1000) /43H CALL RQATN(IATTEN,ICODE,2,IARRAY,32) /33H 00023530 7 CALL GREAD(IDEV,ISTOR4,16) /51H DECODE(16,604,ISTOR4) I00023540 8ACENT,ITHE,IPHI,IPSI /19H 604 FORMAT(4I4) /25H THETA=FLOA00023550 9T(ITHE) /23H PHI=FLOAT(IPHI) ) 00023560 WRITE(6,4305) 00023570 4305 FORMAT(1H , 22H PSI=FLOAT(IPSI) /57H CALL NAEULR(COOL00023580 1D,NUATOM,IACENT,THETA,PHI,PSI,CO) /17H GO TO 2000 /31H 10000023590 25 CALL INCURS(IDEV,0,1000) /43H CALL RQATN(IATTEN,ICODE,2,IA00023600 3RRAY,32) /33H CALL GREAD(IDEV,ISTOR3,12) /49H DECODE(100023610 42,605,ISTOR3) IAINI,IAFIN,IOMEGA /19H 605 FORMAT(3I4) /27H 00023620 5 OMEGA=FLOAT(IOMEGA) /53H CALL NAARBR(COOLD,NUATOM,IAINI00023630 6,IAFIN,OMEGA,CO) /17H GO TO 2000 /15H 1006 CONTINUE /25H 00023640 7 DO 60 IA=1,NUATOM /19H DO 60 J=1,3 /27H 60 COOLD(J,00023650 8IA)=CO(J,IA) /17H GO TO 6000 /33H 1008 CALL NAPRIN(CO,IE,NU00023660 9ATOM) /17H GO TO 6000 /29H 1009 CALL NADIST(CO,NUATOM)) 00023670 WRITE(6,4306) 00023680 4306 FORMAT(1H , 32H CALL NAANGL(CO,NUATOM,1.8) /17H GO TO 00023690 16000 /15H 1010 CONTINUE /25H DO 70 IA=1,NUATOM /31H 00023700 2ENCODE(4,610,ATOMNO) IA /17H 610 FORMAT(I4) /51H CALL STP00023710 3OS(IGDS,CO(1,IA)+0.06,CO(2,IA)+0.1) /33H CALL PTEXT(IGDS,AT00023720 4OMNO,4) /15H 70 CONTINUE /23H CALL EXEC(IGDS) /17H 00023730 5 GO TO 6000 //////// // 30X,10H--- 28 ---) 00023740 WRITE(6,4307) 00023750 4307 FORMAT(1H1 ///29H 1012 IF(IND.NE.0) GO TO 80 /31H CALL INC00023760 1URS(IDEV,0,900) /43H CALL RQATN(IATTEN,ICODE,2,IARRAY,32) /00023770 233H CALL GREAD(IDEV,ISTOR3,12) /47H DECODE(12,605,ISTO00023780 3R3) IYEAR,IDATE,NOHC /43H 80 CALL STPOS(IGDS,XMIN,YMAX+0.55*D00023790 4XY) /33H CALL PTEXT(IGDS,SYSTEM,72) /15H IBLANK=0 /5300023800 5H ENCODE(16,612,ISTOR4) IYEAR,IBLANK,IDATE,NOHC /19H 612 00023810 6FORMAT(4I4) /45H CALL STPOS(IGDS,XMIN+2.,YMAX+0.1*DXY) /3300023820 7H CALL PTEXT(IGDS,ISTOR4,16) /23H CALL EXEC(IGDS) /3700023830 8H WRITE(6,812) IYEAR,IDATE,NOHC /71H 812 FORMAT(1H / 20X00023840 9,'YEAR=',I4,' DATE=',I4,5X,'NO. OF HARD COPY=',) 00023850 WRITE(6,4308) 00023860 4308 FORMAT(1H , 10H 1 I4) /23H CALL SCOPY(IDEV) /19H 00023870 1NOHC=NOHC+1 /13H IND=1 /17H GO TO 6000 / 3H C /23H 00023880 2 1016 CALL ERASE(IDEV) /23H CALL TMGSP(IGSP) /11H STOP00023890 3 /11H END /35H SUBROUTINE NAPLOT(X,Y,IND) /27H 00023900 4 COMMON/IGRASP/ IGDS /41H IF(IND.EQ.3) CALL STPOS(IGDS,X,00023910 5Y) /41H IF(IND.EQ.2) CALL PLINE(IGDS,X,Y) /13H RETURN00023920 6 /11H END /39H $ LIED COIN=* /33H 00023930 7/ NAME RUN,SEP,CALL,ENT=F.ENTRY /13H / SEGMENT AA /15H / SELECT R00023940 8LIB /13H / SELECT U10 / 7H / FIN /59H $ INFILE ACNAME=U10,DEVD=D00023950 92,FILE=DDC0589.NAMOD,VOL=PF0002 /17H $ RUN OUTDEVD=B1) 00023960 WRITE(6,4309) 00023970 4309 FORMAT(1H , 52H CUBANE (BY E.B.FLEISCHER,JACS VOL.86,Y1964,P38800023980 19) / 5H 16 /17H 6666666611111111 /73H 0.1091 0.7554 00023990 2 1.9058 0.9378 -0.1871 -0.4956 /73H -0.5074 00024000 3 1.1199 0.5295 1.5542 -0.5517 0.8807 /73H 00024010 4 0.1378 -0.7365 1.4807 0.9091 1.3047 -0.00024020 50705 /73H 1.5266 0.9388 1.3025 -0.4798 -0.00024030 63706 0.1077 /73H 2.2799 1.4160 1.7805 -1.00024040 72331 -0.8478 -0.3702 /73H -1.2711 1.7736 0.00024050 84148 2.3180 -1.2054 0.9954 /73H -0.2301 1.00024060 91412 2.8890 1.2770 -0.5730 -1.4787) 00024070 WRITE(6,4310) 00024080 4310 FORMAT(1H , 72H -0.1814 -1.4924 2.0727 1.2282 00024090 1 2.0607 -0.6625 / 7H $ JEND /////// , 30X,10H--- 29 ---) 00024100 WRITE(6,4400) 00024110 4400 FORMAT(1H1 / /30H 7.04. EXAMPLE BY FACOM 230-48,2X,48(1H-) 00024120 1 ///21H $ KJOB DDC0589,BEPPU /25H $ FORTRAN NOSOURCE,NOMAP /77H C 00024130 2 MAIN OF NAMOD FOR FACOM 230-48 WITH REF.GD(FACOM 6233A) AT KYOTO00024140 3 UNIV. / /77H ( THE MAIN-PROGRAM ILLUSTRATED IN SECTIO00024150 4N 7.01 CAN BE USED WITHOUT /27H CONVERSION ) / /11H 00024160 5 STOP /11H END /35H SUBROUTINE NAPLOT(X,Y,IND) 00024170 6 /37H IF(IND.EQ.3) CALL GSBEAM(X,Y) /37H IF(IND.EQ.2)00024180 7 CALL GVECTR(X,Y) /13H RETURN /11H END /61H SU00024190 8BROUTINE HARDCP(SYSTEM,XYWID,ANGSCM,DATE,NOHC,XMOVE) /) 00024200 WRITE(6,4401) 00024210 4401 FORMAT(1H , 78H ( SOURCE-STATEMENTS ARE THE SAME AS THOS00024220 1E PRESENTED IN SECTION 7.01 /43H EXCEPT THAT ' HCFACT00024230 2=1.0 ' ) / /13H RETURN /11H END /45H $ LIED COIN=* 00024240 3 /33H / NAME RUN,SEP,CALL,ENT=F.ENTR00024250 4Y /13H / SEGMENT AA /15H / SELECT RLIB /13H / SELECT U10 / 7H / 00024260 5FIN /59H $ INFILE ACNAME=U10,DEVD=D2,FILE=DDC0589.NAMOD,VOL=PF00000024270 62 /17H $ RUN OUTDEVD=G0 / /27H ( DATA CARDS ) / /13H 00024280 7$ FD U16=X0 /27H $ FD U15=DA,VOL=WORK,CYL=3 / 7H $ JEND /// 00024290 8 /////////////// 30X,10H--- 30 ---) 00024300 WRITE(6,4500) 00024310 4500 FORMAT(1H1, 28H 7.05. EXAMPLE BY HITAC-8800,2X,48(1H-) //43H //B00024320 1EPPU: JOB 0259954001,PASSWORD,G,T,RT=Y / 11H //GRAPHIC /17H //LS00024330 2UBPD Y1NAMOD /18H //FORTCG (SOURCE) /72H C MAIN OF NAMOD FOR HITA00024340 3C 8800 WITH REF.GD((HITAC 8811) AT TOKYO UNIV., 00024350 4 /61H DIMENSION CO(3,101),IE(100),R(101) ,BOND(3,00024360 5400) /43H DIMENSION IABMAK(2,10),IABCUT(2,10) /63H DI00024370 6MENSION ISTOR3(10),ISTOR4(12), JSTOR3(10),JSTOR4(12) /29H 00024380 7DIMENSION IARRAY(10) /41H DIMENSION SYSTEM(20),COOLD(3,1000024390 80) /27H COMMON/IIIGDS/ IGDS /25H DATA FILE/'COPY'/ /00024400 941H DATA ISTOR3,ISTOR4/10*1H ,12*1H / ) 00024410 WRITE(6,4501) 00024420 4501 FORMAT(1H , 12H NULL=5 /29H CALL INGSP(IGSP,NULL) /7900024430 1H NOUNIT=400 00024440 2 TOKYO /39H CALL INDEV(IGSP,NOUNIT,IDEV,32) /29H 00024450 3 CALL INGDS(IDEV,IGDS) /25H CALL SDATM(IGDS,1) /25H 00024460 4 CALL SCHAM(IGDS,3) /41H CALL SGDSL(IGDS,0.,0.,4092.,4092.)00024470 5 /31H CALL CRATL(IDEV,IATTEN) /27H CALL MLITS(IATTEN,00024480 63) / 3H C /15H 1001 CONTINUE /27H READ(5,100) SYSTEM /1900024490 7H 100 FORMAT(20A4) /27H READ(5,120) NUATOM /17H 120 FO00024500 8RMAT(I4) /45H READ(5,130) ( IE(IA),IA=1,NUATOM ) /19H 00024510 9130 FORMAT(80I1)) 00024520 WRITE(6,4502) 00024530 4502 FORMAT(1H ,56H READ(5,140) ( (CO(J,IA),J=1,3), IA=1,NUAT00024540 1OM ) /21H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,N00024550 2UATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NU00024560 3ATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /25H DO 10 00024570 4IA=1,NUATOM /19H DO 10 J=1,3 /27H 10 COOLD(J,IA)=CO(J,I00024580 5A) / 15H 2000 CONTINUE /23H CALL RESET(IGDS) /49H 00024590 6 CALL NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /41H XYWIDE=A00024600 7MAX1(XMAX-XMIN,YMAX-YMIN) /19H D=0.1*XYWIDE /23H XLIM00024610 8=XMIN+XYWIDE /23H YLIM=YMIN+XYWIDE /51H CALL SDATL(IGD00024620 9S,XMIN-D,YMIN-D,XLIM+D,YLIM+D) /15H NUCB=400) 00024630 WRITE(6,4503) 00024640 4503 FORMAT(1H , 16H NUSIDE=17 /17H DLIM=1.65 /15H 00024650 1NUMAKE=0 /15H NUCUT=0 /61H CALL NAMODI(CO,IE,R,NUATOM00024660 2,BOND,NUCB,1.,1.,1.,NUSIDE, /51H 1 DLIM,IABMAK,NU00024670 3MAKE,IABCUT,NUCUT) /23H CALL EXEC(IGDS) /47H 6000 CALL ENA00024680 4TN(IATTEN,1,3,-6,8,-10,12,16,32) /63H CALL RQATN(IATTEN,ICOD00024690 5E,2,IARRAY,1,3,4,5,6,8,9,10,12,16) /65H GO TO (1001,6000,10000024700 63,1004,1005,1006,6000,1008,1009,1010, /51H 1 6000,101200024710 7,6000,6000,6000,1016),ICODE / 30X,10H--- 31 ---) 00024720 WRITE(6,4504) 00024730 4504 FORMAT(1H1 / 31H 1003 CALL DSATN(IATTEN,1,-16) /23H ISTOR400024740 1(1)=4HCAR. /23H ISTOR4(2)=4HROT. /55H CALL PTEXT(IGDS,00024750 2ISTOR4,24,NULL,IKEY,1,XMIN,YMAX) /23H CALL EXEC(IGDS) /35H 00024760 3 CALL ICURS(IGDS,NULL,IKEY,9) /43H CALL RQATN(IATTEN,IC00024770 4ODE,2,IARRAY,32) /51H CALL GSPRD(IGDS,JSTOR4,24,1,ITERM,NULL00024780 5,IKEY) /57H DECODE(24,603,JSTOR4) DUMY1,DUMY2,IACENT,IX,IY,00024790 6IZ /23H 603 FORMAT(2A4,4I4) /61H IF(IACENT.LT.0.OR.IACENT00024800 7.GT.NUATOM) GO TO 6000 /21H ANGX=FLOAT(IX) /21H 00024810 8 ANGY=FLOAT(IY) /21H ANGZ=FLOAT(IZ) /57H CALL NACARR(00024820 9COOLD,NUATOM,IACENT,ANGX,ANGY,ANGZ,CO)) 00024830 WRITE(6,4505) 00024840 4505 FORMAT(1H 22H CALL RCURS(IGDS) /17H GO TO 2000 /31H 00024850 1 1004 CALL DSATN(IATTEN,1.-16) /23H ISTOR4(1)=4HEUL. /23H 00024860 2 ISTOR4(2)=4HROT. /55H CALL PTEXT(IGDS,ISTOR4,24,NULL,IKE00024870 3Y,1,XMIN,YMAX) /23H CALL EXEC(IGDS) /35H CALL ICURS(I00024880 4GDS,NULL,IKEY,9) /43H CALL RQATN(IATTEN,ICODE,2,IARRAY,32) /00024890 551H CALL GSPRD(IGDS,JSTOR4,24,1,ITERM,NULL,IKEY) /63H 00024900 6DECODE(24,604,JSTOR4) DUMY1,DUMY2,IACENT,ITHE,IPHI,IPSI /23H 6000024910 74 FORMAT(2A4,4I4) /61H IF(IACENT.LT.0.OR.IACENT.GT.NUATOM) 00024920 8 GO TO 6000 /25H THETA=FLOAT(ITHE) /23H PHI=FL00024930 9OAT(IPHI) /23H PSI=FLOAT(IPSI) ) 00024940 WRITE(6,4506) 00024950 4506 FORMAT(1H , 56H CALL NAEULR(COOLD,NUATOM,IACENT,THETA,PHI,PS00024960 1I,CO) /23H CALL RCURS(IGDS) /17H GO TO 2000 /31H 10000024970 25 CALL DSATN(IATTEN,1,-16) /23H ISTOR3(1)=4HARB. /23H 00024980 3ISTOR3(2)=4HROT. /55H CALL PTEXT(IGDS,ISTOR3,20,NULL,IKEY,1,00024990 4XMIN,YMAX) /23H CALL EXEC(IGDS) /35H CALL ICURS(IGDS,00025000 5NULL,IKEY,9) /43H CALL RQATN(IATTEN,ICODE,2,IARRAY,32) /51H 00025010 6 CALL GSPRD(IGDS,JSTOR3,20,1,ITERM,NULL,IKEY) /61H DECO00025020 7DE(20,605,JSTOR3) DUMY1,DUMY2,IAINI,IAFIN,IOMEGA /23H 605 FORM00025030 8AT(2A4,3I4) /61H IF(IAINI.LT.0.OR.IAINI.GT.NUATOM) 00025040 9 GO TO 6000 ) 00025050 WRITE(6,4507) 00025060 4507 FORMAT(1H , 60H IF(IAFIN.LT.0.OR.IAFIN.GT.NUATOM) G00025070 1O TO 6000 /27H OMEGA=FLOAT(IOMEGA) /53H CALL NAARBR(00025080 2COOLD,NUATOM,IAINI,IAFIN,OMEGA,CO) /23H CALL RCURS(IGDS) /1700025090 3H GO TO 2000 /15H 1006 CONTINUE /25H DO 60 IA=1,NUATO00025100 4M /19H DO 60 J=1,3 /27H 60 COOLD(J,IA)=CO(J,IA) /33H 100025110 5008 CALL NAPRIN(CO,IE,NUATOM) /17H GO TO 6000 /29H 1009 CA00025120 6LL NADIST(CO,NUATOM) /33H CALL NAANGL(CO,NUATOM,1.8) /17H 00025130 7 GO TO 6000 / ,30X,10H--- 32 ---) 00025140 WRITE(6,4508) 00025150 4508 FORMAT(1H1 // 15H 1010 CONTINUE / 25H DO 70 IA=1,NUATOM /00025160 129H ENCODE(4,610,ATNO) IA /17H 610 FORMAT(I2) /69H 00025170 2CALL PTEXT(IGDS,ATNO,4,NULL,IKEY,1,CO(1,IA)+0.06,CO(2,IA)+0.1), 00025180 3 / 14H 70 CONTINUE /23H CALL EXEC(IGDS) /17H 00025190 4 GO TO 6000) 00025200 WRITE(6,4509) 00025210 4509 FORMAT(1H , 15H 1012 CONTINUE /29H CALL DCOPY(IDEV,FILE) /00025220 117H GO TO 6000 /23H 1016 CALL RESET(IGDS) /23H CALL T00025230 2MGSP(IGSP) /11H STOP /11H END /33H SUBROUTINE N00025240 3APLOT(X,Y,IND) /27H COMMON/IIIGDS/ IGDS /41H IF(IND.E00025250 4Q.3) CALL STPOS(IGDS,X,Y) /41H IF(IND.EQ.2) CALL PLINE(IGD00025260 5S,X,Y) /13H RETURN /11H END / 3H /* /73H A PART OF00025270 6 NONACTIN (BY M.DOBLER, HELV.CHIM.ACTA. VOL.55,Y1972,P1371) / 5H 00025280 7 29 /31H 66666666666666666666111111111 /73H -1.5768 2.00025290 81298 -1.9514 1.3575 2.4176 2.8859 /6X,67H-0.10700025300 93 2.0976 2.7821 -1.8831 2.7744 1.4282) 00025310 WRITE(6,4510) 00025320 4510 FORMAT(1H , 72H -1.8847 4.1508 0.7523 -1.3622 00025330 1 4.2013 -0.6465 /73H -2.2485 1.8113 -4.3377 00025340 2 -3.1100 -1.0182 -3.5932 /73H -2.4709 1.3872 00025350 3 -2.8565 -2.8938 -2.2844 -2.8193 /73H -5.6462 00025360 4 -1.5005 1.3930 1.8753 2.1313 4.3377 /73H 00025370 5 -1.0232 2.9596 3.6382 -2.3169 2.8050 2.00025380 68624 /73H -1.3948 5.5793 -1.5145 -2.1817 -0.00025390 70934 -2.7762 /73H -2.8332 -1.8649 -1.3812 -4.00025400 81721 -1.9384 -0.6622 /73H -4.2467 -1.3734 0.00025410 97445 2.1381 1.5709 1.9063) 00025420 WRITE(6,4511) 00025430 4511 FORMAT(1H , 72H 1.5084 3.4756 2.6586 -0.2643 00025440 1 1.0565 3.0505 /73H -2.5191 2.0823 0.8758 00025450 2 -2.9234 4.5014 0.7190 /73H -1.2595 4.8077 00025460 3 1.3656 -0.3266 3.8431 -0.6328 /73H -2.4413 00025470 4 2.8785 -4.4533 -2.9234 1.2555 -4.9823 /37H 00025480 5 -1.2129 1.6077 -4.629 /53H CUBANE (BY E.B.FLEISCHE00025490 6R,JACS VOL.86,Y1964,P3889) / 5H 16 /17H 6666666611111111 /73H 00025500 7 0.1091 0.7554 1.9058 0.9378 -0.1871 -0.00025510 84956 /73H -0.5074 1.1199 0.5295 1.5542 -0.00025520 95517 0.8807) 00025530 WRITE(6,4512) 00025540 4512 FORMAT(1H , 72H 0.1378 -0.7365 1.4807 0.9091 00025550 1 1.3047 -0.0705 /73H 1.5266 0.9388 1.3025 00025560 2 -0.4798 -0.3706 0.1077 /73H 2.2799 1.4160 00025570 3 1.7805 -1.2331 -0.8478 -0.3702 /73H -1.2711 00025580 4 1.7736 0.4148 2.3180 -1.2054 0.9954 /73H 00025590 5 -0.2301 1.1412 2.8890 1.2770 -0.5730 -1.00025600 64787 /73H -0.1814 -1.4924 2.0727 1.2282 2.00025610 70607 -0.6625 / 7H //END /////// 30X,10H--- 33 ---) 00025620 WRITE(6,4600) 00025630 4600 FORMAT(1H1 / 34H 7.06. EXAMPLE BY HITAC M-160 II ,4700025640 1(1H-) /// 81H INTERACTIVE OPERATIONS ARE NOT PE00025650 2RFORMED BY THIS MAIN-PROGRAM, BECAUSE /77H TEKTRONIX-40100025660 34 IS A SIMPLE TYPE G.D. TO WHICH F.K. IS NOT ATTACHED. / / / / /2500025670 4H //JOBNAME JOB CLASS=D /23H // EXEC GDCLG /21H //FORT00025680 5.SYSIN DD * /59H C MAIN OF NAMOD FOR HITAC M-160 II WITH TE00025690 6KTRONIX-4014 /71H C KINDLY TESTED BY DR.K.HARADA AT RES.INST.PO00025700 7LYM.TEXTI. AT YOKOHAMA /77H C PLOT-10 (TERMINAL CONTROL SYSTEM)00025710 8 IS USED AS BASIC GRAPHIC SUBROUTINES.) 00025720 WRITE(6,4601) 00025730 4601 FORMAT(1H , 64H DIMENSION CO(3,1001),IE(1000),R(1001) 00025740 1 ,BOND(3,4000) /55H DIMENSION IABMAK(2,20),IABCUT(2,20) ,SY00025750 2STEM(20) /23H CALL INITT(960) /31H CALL TWINDO(0,780,00025760 30,780) /27H READ(5,100) SYSTEM /19H 100 FORMAT(20A4) /2700025770 4H READ(5,120) NUATOM /17H 120 FORMAT(I4) /45H READ00025780 5(5,130) ( IE(IA),IA=1,NUATOM ) /19H 130 FORMAT(80I1) /57H 00025790 6 READ(5,140) ( (CO(J,IA),J=1,3), IA=1,NUATOM ) /21H 140 00025800 7FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,NUATOM /65H 150 00025810 8FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NUATOM=',I4) /33H 00025820 9 CALL NAPRIN(CO,IE,NUATOM) ) 00025830 WRITE(6,4602) 00025840 4602 FORMAT(1H , 48H CALL NAMIMA(CO,NUATOM,XMIN,XMAX,YMIN,YMAX) /00025850 143H XYWID=1.2*AMAX1(XMAX-XMIN,YMAX-YMIN) /19H D=0.1*XY00025860 2WID /55H CALL DWINDO(XMIN-D,XMIN+XYWID,YMIN-D,YMIN+XYWID) /00025870 317H NUCB=4000 /17H NUSIDE=17 /17H DLIM=1.65 /00025880 415H NUMAKE=0 /15H NUCUT=0 /61H CALL NAMODI(CO,I00025890 5E,R,NUATOM,BOND,NUCB,1.,1.,1.,NUSIDE, /51H 1 DLIM00025900 6,IABMAK,NUMAKE,IABCUT,NUCUT) /23H CALL FINITT(0,0) /11H 00025910 7 STOP /11H END /33H SUBROUTINE NAPLOT(X,Y,IND) /35H 00025920 8 IF(IND.EQ.3) CALL MOVEA(X,Y) /35H IF(IND.EQ.2) CALL DR00025930 9AWA(X,Y) /13H RETURN /11H END ) 00025940 WRITE(6,4603) 00025950 4603 FORMAT(1H , 19H//GO.SYSIN DD * / /25H ( DATA CARDS )00025960 1 / / 3H // ///// // 30X,10H--- 34 ---) 00025970 WRITE(6,5000) 00025980 5000 FORMAT(1H1 80(1H+) /35H SECTION 8. COMPLEM00025990 1ENTARY REMARKS. // 80(1H+) / /41H 8.01. HO00026000 2W TO EXECUTE NON-GRAPHIC TEST ? / /75H FOLLOWING TEST-PR00026010 3OGRAM SHOULD BE EXECUTED BEFORE THE RUN OF /79H GRA00026020 4PHIC JOBS EXEMPLIFIED IN SECTION 6 AND 7. GRAPHIC SUBROUTINES ARE00026030 5 /77H NOT CALLED IN THE TEST-PROGRAM. NAMELY, THE PROGRA00026040 6M IS COMPOSED OF /81H ONLY STANDARD FORTRAN-STATEMENTS. 00026050 7OF COURSE, PERSPECTIVE DIAGRAMS CAN /81H NOT BE DRAWN BY00026060 8 THIS PROGRAM. IF IT IS NOT ABLE TO EXECUTE THIS TEST- ) 00026070 WRITE(6,5001) 00026080 5001 FORMAT(1H , 80H PROGRAM ON USER'S CPU, SEGMENTATION OR CO00026090 1NVERSION IS NECESSARY. IN THE /63H CASE OF CUBANE, '19' 00026100 2IS PRINTED AS 'NUMBER OF BONDS'. / / /33H //JOBNAME JOB DDC0589,,00026110 3CLASS=A /17H // EXEC FORTGCLG /19H //FORT.SYSIN DD * /49H C MA00026120 4IN OF NAMOD FOR NON-GRAPHIC TEST BY M-190 /57H DIMENSION C00026130 5O(3,101),IE(100),R(101), BOND(3,400) /41H DIMENSION IABMA00026140 6K(2,5),IABCUT(2,5) /29H DIMENSION SYSTEM(20) /27H RE00026150 7AD(5,100) SYSTEM /19H 100 FORMAT(20A4) /27H READ(5,120) 00026160 8 NUATOM /17H 120 FORMAT(I4) /45H READ(5,130) ( IE(IA),I00026170 9A=1,NUATOM ) /19H 130 FORMAT(80I1)) 00026180 WRITE(6,5002) 00026190 5002 FORMAT(1H , 56H READ(5,140) ( (CO(J,IA),J=1,3), IA=1,NUAT00026200 1OM ) /21H 140 FORMAT(6F12.0) /35H WRITE(6,150) SYSTEM,N00026210 2UATOM /65H 150 FORMAT(1H1,100(1H-) / 5X,'SYSTEM=',20A4 / 5X,'NU00026220 3ATOM=',I4) /33H CALL NAPRIN(CO,IE,NUATOM) /15H NUCB=400026230 400 /17H NUSIDE=17 /17H DLIM=1.65 /15H NUMAKE=000026240 5 /15H NUCUT=0 /61H CALL NAMODI(CO,IE,R,NUATOM,BOND,NU00026250 6CB,1.,1.,1.,NUSIDE, /51H 1 DLIM,IABMAK,NUMAKE,IAB00026260 7CUT,NUCUT) /11H STOP /11H END /33H SUBROUTINE N00026270 8APLOT(X,Y,IND) /13H RETURN /11H END ) 00026280 WRITE(6,5003) 00026290 5003 FORMAT(1H , 78H ( SOURCE-CARDS OF SUBROUTINE-NAPRIN AND00026300 1 SUBROUTINE-NAMODI WITH THE /35H SUBSIDIARY ROUTINES 00026310 2 ) / 17H //GO.SYSIN DD * /53H CUBANE (BY E.B.FLEISCHER,JACS V00026320 3OL.86,Y1964,P3889) / 5H 16 /17H 6666666611111111 /73H 0.1000026330 491 0.7554 1.9058 0.9378 -0.1871 -0.4956 /7300026340 5H -0.5074 1.1199 0.5295 1.5542 -0.5517 00026350 6 0.8807 /73H 0.1378 -0.7365 1.4807 0.9091 00026360 7 1.3047 -0.0705 /73H 1.5266 0.9388 1.3025 00026370 8 -0.4798 -0.3706 0.1077 /73H 2.2799 1.4160 00026380 9 1.7805 -1.2331 -0.8478 -0.3702) 00026390 WRITE(6,5004) 00026400 5004 FORMAT(1H 72H -1.2711 1.7736 0.4148 2.3180 00026410 1 -1.2054 0.9954 /73H -0.2301 1.1412 2.8890 00026420 2 1.2770 -0.5730 -1.4787 /73H -0.1814 -1.4924 00026430 3 2.0727 1.2282 2.0607 -0.6625 / 3H // / 00026440 4 30X,10H--- 35 ---) 00026450 WRITE(6,5100) 00026460 5100 FORMAT(1H1 /37H 8.02. HOW TO DRAW STEREO-DIAGRAMS ? / /81H 00026470 1 A LEFT-EYE DIAGRAM IS ILLUSTRATED, IF SUBROUTINE-NAMODI IS CA00026480 2LLED AFTER /81H THE ROTATION OF THE MOLECULE ABOUT THE Y-00026490 3AXIS BY +3 DEGREES. A RIGHT- /79H EYE DIAGRAM IS ILLUST00026500 4RATED, IF SUBROUTINE-NAMODI IS CALLED ONCE MORE /77H AFT00026510 5ER THE ROTATION OF THE MOLECULE ABOUT THE Y-AXIS BY -3 DEGREES. /00026520 665H THESE TWO DIAGRAMS GIVE AN APPROXIMATE STEREO-DIAGRAM00026530 7. / /71H 8.03. HOW TO DRAW SPECIFIED ATOMIC GROUPS IN DIFFERENT D00026540 8ISPLAY-MODE ? / /73H ATOMIC GROUP FROM INIATO-TH ATOM TO00026550 9 LASATO-TH ATOM ARE DRAWN IN) 00026560 WRITE(6,5101) 00026570 5101 FORMAT(1H , 76H DIFFERENT DISPLAY-MODE , IF SUBROUTINE-NA00026580 1MODE IS CALLED IN PLACE OF /79H SUBROUTINE-NAMODI. WHEN00026590 2 MODE EQUALS TO 1 , THE GROUP IS DEPICTED BY /77H VERY-BR00026600 3IGHT WINKING MODE. WHEN MODE EQUALS TO 2 , THE GROUP IS /49H 00026610 4 DEPICTED BY VERY-BRIGHT STANDARD MODE. / / / /69H 00026620 5SUBROUTINE NAMODE(CO,IE,R,NUATOM,BOND,NUCB,PERS,THICK,NUSIDE, /5300026630 6H 1DDLIM,IABMAK,NUMAKE,IABCUT,NUCUT,GDOA1,GOPT1) /77H C 00026640 7 PROGRAMMED FOR FACOM 230-48 WITH REF.GD(FACOM 6233A) AT NAGOYA UN00026650 8IV. /31H C DLIM MUST BE POSITIVE. /45H C HIDDEN LINE E00026660 9LIMINATION IS PERFORMED.) 00026670 WRITE(6,5102) 00026680 5102 FORMAT(1H , 66HC BOND-TABLE IS PRINTED BECAUSE ITABLE IS AS00026690 1SIGNED TO BE 1 . /67H DIMENSION CO(3,NUATOM),IE(NUATOM),R(N00026700 2UATOM), BOND(3,NUCB) /51H DIMENSION IABMAK(2,NUMAKE),IABC00026710 3UT(2,NUCUT) /39H DIMENSION GDOA1(NUCB),GOPT1(12) /73H 00026720 4 COMMON/NAREAL/ FORINI(50),FORFIN(50),ALLINI(30),ALLFIN(30) 00026730 5 , /73H 1 XREC(5),YREC(5), CT(50),ST(50),DTH00026740 6ETA,CD,SD , /57H 2 A,COEFF1,COEFF2,COEFF3,D00026750 7LIM,DLIM2 /45H COMMON/NAINTE/ NO,NUBOND,ITABLE,INDCL /19H 00026760 8 ZMIN=CO(3,1) /19H ZMAX=CO(3,1) /25H DO 10 IA=2,N00026770 9UATOM /43H IF(CO(3,IA).LT.ZMIN) ZMIN=CO(3,IA) ) 00026780 WRITE(6,5103) 00026790 5103 FORMAT(1H , 42H IF(CO(3,IA).GT.ZMAX) ZMAX=CO(3,IA) /15H 00026800 1 10 CONTINUE /25H DO 20 IA=1,NUATOM /29H 20 CO(3,IA)=CO(00026810 23,IA)-ZMIN /21H ZMAX=ZMAX-ZMIN /39H IF(ABS(ZMAX).LT.0.00026820 301) ZMAX=0.1 /23H A=0.2*PERS/ZMAX /27H COEFF1=1.28*00026830 4THICK*A /23H COEFF2=0.2*THICK /25H COEFF3=1.55*THICK 00026840 5 /17H DLIM=DDLIM /23H DLIM2=DLIM*DLIM /15H ITAB00026850 6LE=1 /27H CALL NACSCA(NUSIDE) /53H IF(PERS.GT.0.0) C00026860 7ALL NARACA(CO,IE,R,NUATOM,A) /27H CALL GCLEAR(1,'BUF') /37H 00026870 8 CALL GNAME(GDOA1,GOPT1,'CLR') /17H MR90=-1300 /61H 00026880 9 CALL GKEYIN(1,MR90, 0,&100,'LAG',INIATO,LASATO,MODE) ) 00026890 WRITE(6,5104) 00026900 5104 FORMAT(1H , 54H 100 FORMAT('INIATO=',I4,'LASATO=',I4,'MODE=',I4,00026910 1']') /39H WRITE(6,200) INIATO,LASATO,MODE /67H 200 FORMAT00026920 2(1H / 20X,'INIATO=',I4,' LASATO=',I4,10X,'MODE=',I4) /23H 00026930 3INIAT1=INIATO-1 /23H LASAT1=LASATO+1 , 00026940 4 / 30X,10H--- 36 ---) 00026950 WRITE(6,5200) 00026960 5200 FORMAT(1H1 ///45H C SPECIFIED ATOM-PAIRS ARE SELECTED. /4900026970 1H CALL NAAPSE(CO,IE,R,NUATOM,INIATO,LASATO, /65H 1 00026980 2 BOND,NUCB,0,NUSPAP,IABMAK,NUMAKE,IABCUT,NUCUT) /21H 00026990 3NUBOND=NUSPAP /69H IF(INIATO.EQ.1 .AND. LASATO.EQ.NUATOM)00027000 4 GO TO 30 /45H C REMAINING ATOM-PAIRS ARE SELE00027010 5CTED. /19H NO=4*NUSPAP /23H NUATO1=NUATOM-1 /25H 00027020 6 DO 40 IA=1,NUATO1 /15H IA1=IA+1 /27H DO 40 IB=IA100027030 7,NUATOM /69H IF(IA.GE.INIATO .AND. IB.LE.LASATO) 00027040 8 GO TO 40 /39H IF(NUMAKE.EQ.0) GO TO 44 /23H 00027050 9 DO 42 L=1,NUMAKE) 00027060 WRITE(6,5201) 00027070 5201 FORMAT(1H , 68H IF( IA.EQ.IABMAK(1,L) .AND. IB.EQ.IABMAK(2,L00027080 1) ) GO TO 43 /15H 42 CONTINUE /15H GO TO 44 /59H 00027090 2 43 D2D2AB=(CO(1,IA)-CO(1,IB))**2+(CO(2,IA)-CO(2,IB))**2 /15H 00027100 3 GO TO 45 /59H 44 D2D2AB=(CO(1,IA)-CO(1,IB))**2+(CO(2,IA)-CO(200027110 4,IB))**2 /39H IF(D2D2AB.GT.DLIM2) GO TO 40 /43H D300027120 5D3AB=D2D2AB+(CO(3,IA)-CO(3,IB))**2 /39H IF(D3D3AB.GT.DLIM2) 00027130 6 GO TO 40 /71H 45 CALL NAPOCA(IA,IB,CO,IE,R,NUATOM,BOND,NUCB00027140 7,D2D2AB,IABCUT,NUCUT) /15H 40 CONTINUE /19H NUBOND=NO/4 00027150 8 / 3H C /15H 30 CONTINUE /53H IF(MODE.EQ.1) CALL GINSCR00027160 9('SLD','WNK','VBR') ) 00027170 WRITE(6,5202) 00027180 5202 FORMAT(1H , 52H IF(MODE.EQ.2) CALL GINSCR('SLD','STD','VBR'00027190 1) /63H CALL NACIDI(CO,R,NUATOM,INIATO,LASATO,NUSIDE,BOND,NU00027200 2CB) /51H CALL NALIDI(CO,R,NUATOM,BOND,NUCB,1,NUSPAP) /37H 00027210 3 CALL GINSCR('SLD','STD','BRT') /69H IF(INIATO.EQ.1 .A00027220 4ND. LASATO.EQ.NUATOM) GO TO 50 /37H CALL GINSC00027230 5R('SLD','STD','DAK') /69H IF(INIATO.GT.1) CALL NACIDI(C00027240 6O,R,NUATOM,1,INIAT1,NUSIDE, /49H 1 00027250 7 BOND,NUCB) /73H IF(LASATO.LT.NUATOM) CALL NACIDI(CO,R,00027260 8NUATOM,LASAT1,NUATOM,NUSIDE, /49H 1 00027270 9 BOND,NUCB) /23H NSPAP1=NUSPAP+1 ) 00027280 WRITE(6,5203) 00027290 5203 FORMAT(1H , 54H CALL NALIDI(CO,R,NUATOM,BOND,NUCB,NSPAP1,NUB00027300 1OND) /15H 50 CONTINUE /25H DO 60 IA=1,NUATOM /29H 60 00027310 2CO(3,IA)=CO(3,IA)+ZMIN /13H RETURN /11H END /// 00027320 3 ////// 30X,10H--- 37 ---) 00027330 WRITE(6,5300) 00027340 5300 FORMAT(1H1 ///79H 8.04. FOUR QUANTITIES ARE STORED IN THE FOLLOWIN00027350 1G LABELED COMMON-STATEMENTS ; / /49H COMMON/NAINTE/ NO,00027360 2NUBOND,ITABLE,INDCL / /81H NO : PARAMETER TO DESIGNATE ORD00027370 3INAL NUMBER OF THE POINTS WHICH DEFINE THE /81H TRAPEZOID00027380 4S. THE VALUE INCREASES BY 4 WHENEVER THE COORDINATES OF THE /7900027390 5H FOUR POINTS ARE CALCULATED IN SUBROUTINE-NAPOCA. BEFO00027400 6RE SUBROUTINE- /73H NAPOCA IS CALLED, THE VALUE MUST EQUA00027410 7L TO THE NUMBER OF POINTS /51H WHOSE COORDINATES ARE ALR00027420 8EADY CALCULATED. / /75H NUBOND : NUMBER OF BONDS. THE VAL00027430 9UE MUST BE ASSIGNED BEFORE SUB-) 00027440 WRITE(6,5301) 00027450 5301 FORMAT(1H , 56H ROUTINES NACIDI, NALIDI AND NACLDI ARE CA00027460 1LLED. / /79H ITABLE : PARAMETER USED FOR PRINTING BOND-TAB00027470 2LE. WHEN ITABLE /79H EQUALS TO 0, THE TABLE IS00027480 3 NOT PRINTED. WHEN ITABLE EQUALS TO 1, THE /75H TABLE I00027490 4S PRINTED. THIS VALUE IS AUTOMATICALLY ASSIGNED TO BE 0 /81H 00027500 5 WHEN SUBROUTINE-NAMODI IS CALLED FOR THE FIRST TIME. THER00027510 6EFORE, THIS /75H OPTION IS VALID ONLY AFTER THE SECOND 00027520 7CALL OF SUBROUTINE-NAMODI. / /75H INDCL : PARAMETER ASSIGNE00027530 8D IN SUBROUTINES NACIDI,NALIDI AND NACLDI.) 00027540 WRITE(6,5302) 00027550 5302 FORMAT(1H , 78H WHEN ATOMS ARE DRAWN, THE VALUE EQUALS TO00027560 1 0. WHEN BONDS ARE DRAWN, /33H THE VALUE EQUALS TO 1. 00027570 2 / /81H 8.05. IF 'PERS' IN SUBROUTINE-NAMODI IS NEGATIVE, THE ARRA00027580 3Y-'R' IS USED AS /45H INPUT-ARGUMENT. 00027590 4 / /77H 8.06. IF 'DLIM' IN SUBROUTINE-NAMODI IS NEGATIVE, EA00027600 5CH ATOM-PAIR COMPOSED OF /79H I-TH ATOM AND (I+1)-TH ATOM00027610 6 IS PRELIMINARILY SELECTED AS BOND-MAKING /81H ATOM-PAIR00027620 7. THE NUMBER OF ATOM-PAIRS SELECTED BY THIS METHOD EQUALS TO /7900027630 8H (NUATOM-1). THIS OPTION IS CONVENIENT FOR DRAWING STRU00027640 9CTURE OF BACK-) 00027650 WRITE(6,5303) 00027660 5303 FORMAT(1H , 52H BONE COMPOSED OF ALPHA-CARBONS OF PROTEIN00027670 1S. / /79H 8.07. ALL THE Z-COORDINATES OF ATOMS MUST BE POSITIVE W00027680 2HEN SUBROUTINE-NARACA /21H IS CALLED. / /79H 8.08. WHEN00027690 3 THE SIZE OF BUFFER-MEMORY IN REFLESH-TYPE G.D. IS NOT SUFFICIENTL00027700 4Y /65H LARGE, 'NUSIDE' IN SUBROUTINE-NAMODI SHOULD BE RE00027710 5DUCED. / /77H 8.09. WARNING MESSAGES ARE PRINTED WHENEVER ARRAY-O00027720 6VER OR ZERO-DEVIDE MIGHT /69H OCCUR. FIVE EXCLAMATION-M00027730 7ARKS ARE FOUND IN EACH MESSAGE. / /81H 8.10. CONSIDERABLE REDUCTI00027740 8ON OF THE CPU-TIME IS EXPECTED IF FOLLOWING PROCEDURES) 00027750 WRITE(6,5304) 00027760 5304 FORMAT(1H , 78H ARE EMPLOYED ; THE 1-ST IS THE SORTING OF00027770 1 THE PICTURE-ELEMENTS IN THE /81H ORDER OF THEIR COORDINA00027780 2TES, AND THE 2-ND IS THE STORAGE OF THE MINIMUM- /77H AND00027790 3 MAXIMUM-VALUES OF X- AND Y-COORDINATES OF EACH PICTURE-ELEMENT. /00027800 479H IT SHOULD BE NOTED THAT THESE PROCEDURES REQUIRE FAIR00027810 5LY LARGE MEMORY- /73H SIZE. THEREFORE, THESE PROCEDURES00027820 6 ARE NOT EMPLOYED IN NAMOD. / /77H 8.11. HIDDEN LINE ELIMINATION 00027830 7MAY NOT BE PERFECTLY PERFORMED , IF PICTURE- /41H ELEME00027840 8NTS PENETRATE EACH OTHER. ///////// 30X,10H--- 38 ---) 00027850 WRITE(6,5400) 00027860 5400 FORMAT(1H1 ///81H 8.12. IF 'THICK' IN SUBROUTINE-NAMODI IS NEGATIV00027870 1E, WIRE MODEL IS DRAWN. BECAUSE /81H 'R', 'BOND', 'NUCB'00027880 2, 'PERS', 'HIDDEN' AND 'NUSIDE' ARE DUMMY ARGUMENTS /73H 00027890 3 IN THIS CASE, IT IS ABLE TO DECLARE THE ARRAYS-'R' AND -'BOND' /00027900 437H IN MAIN-PROGRAM AS FOLLOWS; / /33H DIMENSION R00027910 5(1),BOND(3,1) / /81H 8.13. SEVERAL PROGRAMS SHOULD BE USED PROPER00027920 6LY FOR ILLUSTRATING MOLECULAR MODELS /79H . MMS(REF.7-800027930 7), RIBBON(REF.19), NAMOD(REF.14-17), ORTEP(REF.1-3) /81H 00027940 8 AND ATOMS(REF.10-11) ARE SUITABLE SOFTWARES FOR DRAWING WIRE00027950 9 MODEL, ) 00027960 WRITE(6,5401) 00027970 5401 FORMAT(1H , 76H RIBBON MODEL, BALL-AND-STICK MODEL, THE00027980 1RMAL ELLIPSOID MODEL AND /79H COLOURED SPACE-FILLING MO00027990 2DEL, RESPECTIVELY. AMONG THESE FIVE SOFT- /77H WARES, 00028000 3 ONLY ATOMS IS PROGRAMMED FOR 3-DIMENSIONAL GRAPHIC DEVICES, /73H 00028010 4 AND THE REST ARE PROGRAMMED FOR 2-DIMENSIONAL GRAPHIC DE00028020 5VICES. /81H FOLLOWING TWO LINES INDICATE THE DIFFERENCE I00028030 6N THE CALLING SEQUENCE OF /81H BASIC GRAPHIC SUBROUTINES00028040 7 FOR LINE DRAWING BETWEEN 2-DIMENSIONAL G.D. /35H AND 300028050 8-DIMENSIONAL G.D. ; / /55H 2-DIMENSIONAL G.D.--------------00028060 9-NAPLOT(X,Y,IND)) 00028070 WRITE(6,5402) 00028080 5402 FORMAT(1H , 56H 3-DIMENSIONAL G.D.---------------N3PLOT(X,Y,00028090 1Z,IND) / /75H 8.14. NAMOD HAS BEEN PROGRAMMED AS A LIBRARY-SOFTWAR00028100 2E PROJECT SUPPORTED BY /75H COMPUTER-CENTERS AT NAGOYA UN00028110 3IVERSITY, TOKYO UNIVERSITY AND KYOTO /67H UNIVERSITY. V00028120 4ERSION-0 WAS PROGRAMMED ON NOVEMBER 1976. / /79H 8.15. THE SOURCE00028130 5-LIST EXCEPT FOR SUBROUTINE-NAMANU AND THE MANUAL WRITTEN IN /7900028140 6H JAPANESE OR ENGLISH ARE AVAILABLE FROM THE AUTHOR UPON00028150 7 REQUEST. THE /81H SOURCE-CARDS ARE ALSO OBTAINABLE IF T00028160 8HE COST IS BEARED BY A RECIPIENT. ) 00028170 WRITE(6,5403) 00028180 5403 FORMAT(1H , 3H ) 00028190 WRITE(6,5404) 00028200 5404 FORMAT(1H , 78H8.16. THE AUTHOR WISHES TO KNOW THE NAME AND ADDRE00028210 1SS OF THE USERS IN ORDER TO /39H ESTABLISH CONTACTS WITH00028220 2 THEM. / /75H 8.17. THE AUTHOR WOULD BE THANKFUL TO THE FRANK COMM00028230 3ENTS ON THIS PACKAGE. / /79H 8.18. NAMOD HAS NOT BEEN EXECUTED ON00028240 4 HARDWARES SUCH AS IBM 370-148 AND UNIVAC- /81H 1100 ETC 00028250 5, BECAUSE ALMOST ALL THE COMPUTER-SYSTEMS USED IN THE UNIVER- /7900028260 6H SITIES IN JAPAN ARE JAPANESE PRODUCTS. THEREFORE, THE00028270 7 AUTHOR WOULD /81H APPRECIATE VERY MUCH IF SOMEONE COUL00028280 8D KINDLY SEND HIM A SOURCE-LIST OF /45H MAIN-PROGRAM FOR 00028290 9IBM OR UNIVAC ETC. /) 00028300 WRITE(6,5405) 00028310 5405 FORMAT(1H , 80H8.19. THE AUTHOR WOULD BE GRATEFUL TO THE USERS I00028320 1F THEY SHOULD QUOTE ONE OF THE /81H DOCUMENTS(REF.14-17 I00028330 2N THIS MANUAL) IN THEIR ARTICLES WHICH DESCRIBE /51H T00028340 3HE STUDIES PERFORMED BY UTILIZING NAMOD. / /81H 8.20. AN EXCELLENT00028350 4 SOFTWARE, FORDAP(REF.18), WAS USED IN ORDER TO IMPROVE NAMOD. / /00028360 581H 8.21. THE AUTHOR IS MUCH INDEBTED TO DRS. K.SASAKI, T.ESAKI, I00028370 6.TAJIMA, T.TAJIMA, /81H I.KUROKI, K.HIRAO, I.TANAKA, Y.HA00028380 7TANO, T.HIRAMATSU AND OTHER MEMBERS OF /51H NAGOYA UNIVER00028390 8SITY FOR THEIR KIND ADVICE. ) 00028400 WRITE(6,5406) 00028410 5406 FORMAT(1H ,6X,'HE IS ALSO GRATEFUL TO DR.T.OOSAKA( FUJIMIC INC. ) 00028420 1AND PROF.M.SISIDO '/ 10X,'( TOKYO INSTITUTE OF TECHNOLOGY ) FOR TH00028430 2E EXECUTION OF NAMOD-V3' / 10X,'ON NEC-PC-9801.', 00028440 3 //// 30X,10H--- 39 ---) 00028450 WRITE(6,6000) 00028460 6000 FORMAT(1H1 /// 80(1H+) /23H SECTION 9. REFEREN00028470 1CES. // 80(1H+) / / /79H REF. 1: C.K.J00028480 2OHNSON, 'ORTEP', ORNL-3794, OAK RIDGE NATIONAL LABORATORY, /31H 00028490 3 TENNESSEE(1965). /81H REF. 2: C.K.JOHNSON, 'ORT00028500 4EP-2', ORNL-5138, 3-RD REVISION, O.R.N.L.(1976). /79H REF. 300028510 5: K.SASAKI, 'UNICS(FACOM 60505013-1)', FUJITSU-LTD, TOKYO (1973).00028520 6 /72H REF. 4: Y.BEPPU ,T.KAKITANI, M.ITO., K.TSUKIDA AND T.00028530 7YOSHIZAWA, /49H CHEM.PHYS.LETT., VOL.116(1985)231.00028540 8 /75H REF. 5: Y.BEPPU AND S.YOMOSA, J.PHYS.SOC.JAPAN , VOL.00028550 942(1977)1694. ) 00028560 WRITE(6,6001) 00028570 6001 FORMAT(1H , 72H REF. 6: Y.BEPPU AND S.YOMOSA, J.PHYS.SOC.JA00028580 1PAN , VOL.44(1978)291. /63H REF. 7: C.LEVINTHAL, SCI.AMER. 00028590 2, VOL.214,NO.6(1966)42. /81H REF. 8: W.T.WIPKE ,S.R.HELLER00028600 3 ,E.HYDE AND R.J.FELDMANN ,'COMPUTER REPRE- /79H SE00028610 4NTATION AND MANIPULATION OF CHEMICAL INFORMATION', JOHN WILEY /4100028620 5H AND SONS, NEW YORK (1974). /81H REF. 9: W.S00028630 6ILER AND D.A.B.LINDBERG, 'COMPUTERS IN LIFE SCIENCE RESEARCH', /4500028640 7H PRENUM PRESS, NEW YORK (1975). /81H REF.10: 00028650 8 K.KNOWLTON AND L.CHERRY, COMPUTERS AND CHEMISTRY, VOL.1(1977)161.00028660 9) 00028670 WRITE(6,6002) 00028680 6002 FORMAT(1H , 64H REF.11: A.L.ROBINSON, SCIENCE, VOL.200,NO.400028690 1343(1978)749. /81H REF.12: W.E.BRUGGER AND P.C.JURS, Q.C.P00028700 2.E. , VOL.10,PROGRAM NO.300(1976). /79H REF.13: E.T.WHITTAK00028710 3ER, 'A TREATISE ON THE ANALYTICAL DYNAMICS OF PARTI- /79H 00028720 4 CLES AND RIGID BODIES,4-TH EDITION', CAMBRIDGE UNIVERSITY PR00028730 5ESS, /29H LONDON (1964). /81H REF.14: Y.BEPPU00028740 6, COMPUTATION CENTER NEWS OF NAGOYA UNIVERSITY, VOL.9 NO.2 /39H 00028750 7 (1978)123(IN JAPANESE). /81H REF.15: Y.BEPPU, 00028760 8QUANTUM CHEMISTRY PROGRAM EXCHANGE , NO.370(1979). ) 00028770 WRITE(6,6003) 00028780 6003 FORMAT(1H 80H REF.16: Y.BEPPU, SEIKAGAKU ,VOL.51,NO.1(19700028790 19)24(IN JAPANESE). /81H REF.17: Y.BEPPU, COMPUT00028800 2ERS AND CHEMISTRY, VOL.13(1989)101 ) WRITE(6,6004) 00028820 6004 FORMAT(1H , 80H REF.18: N.FUJIMURA AND K.USHIJIMA, JOHO-SHO00028830 1RI , VOL.16(1976)547(IN JAPA- /21H NESE). /73H 00028840 2 REF.19: A.D.MCLACHLAN AND D.M.SHOTTON, NATURE , VOL.229(1971)2000028850 32. /////) 00028860 WRITE(6,6005) 00028870 6005 FORMAT( //// 80(1H+) / 32H SECTION 10. ADDRESS00028880 1 OF Y.BEPPU // 80(1H+) / / / 6X, 'FROM 1978 TO 100028890 2986 : DEP.PHYSICS, FAC.SCIENCE, NAGOYA UNIVERSITY,'/ 26X,'NAGOYA,400028900 364 JAPAN' /6X, 'FROM 1987 TO 1988 : DEP.EL00028910 4ECTRONICS, AICHI COLLEGE OF TECHNOLOGY, MANORI,'/ 26X,'GAMAGORI-CI00028920 5TY, AICHI,443 JAPAN' 00028930 6 / 6X, 'FROM 1989 TO 199? : 3-187, NODA, NAKAGAWA, NAGOYA,4500028940 74 JAPAN' 00028950 8 //////// 30X,10H--- 40 ---) 00028960 RETURN 00028970 END 00028980