C ********************** 00000001 C * SUBROUTINE ADAPTR * BEFORE 'PART2' 00000002 C ********************** 00000003 SUBROUTINE ADAPTR 00000004 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/VECT/V(3800),VV(5)/NLL/NL1,NL2,PA00000005 1,PB,PC/DSTR/MAL,MBC,MST,MT1,MINB2,MAXB2/PART/IP1,IP2/NDA/HYDR(20) 00000006 */SURF1/SETPOT(4),MAD(3,4),VAD(6,4),EXX(4,2)/DT/X(160),VW(20),NV 00000007 DIMENSION COM(7) 00000008 DATA COM/' ',' ,',' FIT','TED,',',AND',', NO',' -S-'/ 00000009 C MAXB2 - NUMBER OF ITERATIONS 00000010 202 FORMAT( 114H *** ADSORPTION BY SURFACE: PRED00000011 1ICTION FOR FORMATION-ADSORPTION MODEL. INTERNAL STABILITY SUPPORTS00000012 2 ADSORPTION BY, 2PF6.1,1H%/7X,10H**********,98X,5H-----) 00000013 204 FORMAT(35H LENGTH OF IMMERSED STRAND: UP TO ,I2,A4,32H TURNS; IM00000014 1MERSION DEPTH: HELIX ,F4.0, 1H%,2A4,9H STRAND ,F4.0, 1H%,2A4 / 00000015 235X,2H--,37X,3H---,19X,3H---) 00000016 206 FORMAT(107H *** GLOBULE ('OIL DROP'): PREDICTION OF SECONDARY S00000017 1TRUCTURE. INTERNAL STABILITY SUPPORTS ADSORPTION BY,2PF6.1,1H%, 00000018 2/7X,7H*******,94X,5H-----) 00000019 208 FORMAT(70H *** UNFOLDED CHAIN: PREDICTION OF SECONDARY STRUCTUR00000020 1E FORMATION /7X,14H**************) 00000021 210 FORMAT(' PERCENTAGE OF RESIDUES WHICH CAN BE IMMERSED:',F4.0,'%; 00000022 1 MAXIMUM INTERNAL=',F4.0,'% IN GLOBULA WITH MW =',I6/) 00000023 MW=((NV*110+500)/1000)*1000 00000024 QQQ=AMIN1((12./FLOAT(NV))**.33333,1.) 00000025 QQQ1=0 00000026 DO 1 K=1,20 00000027 1 QQQ1=QQQ1+VW(K)*(1.-HYDR(K))*.5 00000028 C1111 FORMAT(/' CHAIN :',I4,' MINIMAL SURFACE %:',F6.3,' % OF SURF00000029 CC *ACE GROUPS :',F6.3 /' AMINO ACID CONTENT'/ 00000030 C *' A',F4.1,' C',F4.1,' D',F4.1,' E',F4.1,' F',F4.1,' G',F4.1,' H',00000031 C *F4.1,' I',F4.1,' K',F4.1,' L',F4.1,' M',F4.1,' N',F4.1,' Y',F4.1, 00000032 C *' P',F4.1,' Q',F4.1,' R',F4.1,' S',F4.1,' T',F4.1,' V',F4.1,' W', 00000033 C *F4.1 /1X,20F6.3/) 00000034 CC PRINT 1111,NV,QQQ,QQQ1,HYDR,VW 00000035 AQQ=100.-100.*QQQ 00000036 AQQ1=100.-100.*QQQ1 00000037 IF(MINB2.EQ.1.AND.IP2.GT.0) PRINT 210,AQQ1,AQQ,MW 00000038 IF(MINB2.EQ.2.AND.IP2.GT.0) PRINT 210,AQQ1,AQQ,MW 00000039 AQQ=QQQ 00000040 AQQ1=QQQ1 00000041 C DEPTH OF IMMERSION: FUNCTION OF CHAIN LENGTH -AQQ- & H-PHOB.-AQQ1 00000042 QQQ1=AMAX1(QQQ1,QQQ) 00000043 QQQ1=1.-SQRT((1.-QQQ1)*(1.-QQQ)) 00000044 QQQ=AMAX1(AQQ1,AQQ) 00000045 C 1-ST RUN OF 'ADAPTR': UNFOLDED CHAIN 'ADSORPTION' 00000046 C 2-ST RUN OF 'ADAPTR': 'GLOBULA' 00000047 KK=MINB2*2-1 00000048 IF(MINB2.EQ.1.AND.MAD(1,1).GT.0.AND.IP1.EQ.0) KK=3 00000049 IF(IP2.GT.1) KK=3 00000050 VV(1)=ABS(VAD(1,KK)) 00000051 VV(4)=VAD(4,KK) 00000052 VV(5)=VAD(5,KK) 00000053 KAL=INT(ABS(VV(4)))/100 00000054 KBL=INT(ABS(VV(5)))/100 00000055 IF(KAL.EQ.1) QQQ=AQQ1 00000056 IF(KAL.GT.1) QQQ=AQQ 00000057 PC=.01*VAD(6,KK)+1.0001 00000058 MINB=IABS(MAD(2,KK)+KK/2) 00000059 IF(KK.EQ.1.AND.IP2.GT.0) PRINT 202,PC 00000060 IF(KK.GT.1.AND.IP2.GT.0) PRINT 206,PC 00000061 IF(IP2.EQ.0) PRINT 208 00000062 IF(KK.EQ.1) PC=PC-1. 00000063 L2=1 00000064 L3=5 00000065 L4=1 00000066 K=NL2-26 00000067 IF(K.LT.10) MINB=0 00000068 C IF MINB=0, - NO TURNS 00000069 IF(MINB.EQ.0) L3=6 00000070 IF(MINB.NE.0) K=K-6 00000071 C MAXB - STRAND LENGTH 00000072 IF(MAD(3,KK).GE.0) MAXB=MAD(3,KK) 00000073 CCC IF(MAXB.EQ.0) MAXB=1000 00000074 IF(MAXB.LE.0) MAXB=6+INT(3./QQQ1) 00000075 KK=K*2 00000076 IF(MAXB.GT.KK) MAXB=100 00000077 IF(MAXB.GT.K.AND.MAXB.LT.99) MAXB=K 00000078 C VV(1) - MINIMAL PROBABILITY FOR STRUCTURE FORMATION 00000079 C VV(4),VV(5) - IMMERSION DEPTH: HELIX, STRAND (%) 00000080 PA=(ABS(VV(4))-KAL*100)*.01 00000083 PB=(ABS(VV(5))-KBL*100)*.01 00000084 C 00000085 PAAAA=-.5 00000086 PBBBB=-.5 00000087 IF(PA.GE..01) PAAAA=-1. 00000088 IF(PB.GE..01) PBBBB=-1. 00000089 C 00000090 IF(PA.LT..01) L2=3 00000091 IF(PA.LT..01) PA=1.-QQQ 00000092 IF(PB.LT..01) L4=3 00000093 IF(PB.LT..01) PB=1.-QQQ 00000094 IF(PA.GE.1.) PA=.999 00000095 IF(PB.GE.1.) PB=.999 00000096 IF(VV(4).LT.0.) PA=-PA 00000097 IF(VV(5).LT.0.) PB=-PB 00000098 IF(KK.EQ.1.AND.PA.LT.PAAAA) PA=PAAAA 00000099 IF(KK.EQ.1.AND.PB.LT.PBBBB) PB=PBBBB 00000100 K2=1+L2 00000101 K4=1+L4 00000102 IF(VV(4).LT.0) K2=7 00000103 IF(VV(5).LT.0) K4=7 00000104 QK=100.*PA 00000105 QK1=100.*PB 00000106 IF(IP2.NE.0) PRINT 204,MAXB,COM(L3), 00000107 1QK,COM(L2),COM(K2),QK1,COM(L4),COM(K4) 00000108 RETURN 00000109 END 00000110 C ********************** 00000001 C * SUBROUTINE SURFAC * PART 2. CHAIN AT A TEMPLATE. 00000002 C ********************** 00000003 SUBROUTINE SURFAC(NL1,NL2,CPEN) 00000004 DIMENSION CPEN(NL1,NL2) 00000005 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/DSTR/MAL,MBC,MST,M9,MINB2,MAXB2 00000006 */VECT/V(1800),IST,ISTR,NPER(2),NST(2),NTERM(2),MSTBE(2),MSTEN(2), 00000007 *MDL(2),EIN(2),EST(3,20,20),M1,M2,KSS(2,2),EII(2),KJ(22,10),V1(99) 00000008 */INOU/KPROU1,AM(40),EVSTR(22),JA(507),B(500)/NLL/N91,N92 00000009 */ENER/SIG(9),ESEG(500,6)/ENER1/ETUR(500,4)/ENER2/KPRU(4),KPRU2 00000010 C 00000011 CALL ENEST2 00000020 MTN=1 00000021 MLP=N1 00000022 ENTRY SURFA2(NL1,NL2,CPEN) 00000023 1 FORMAT(10I3) 00000024 2 FORMAT(I5,6F7.2,3X,4F7.2) 00000025 IF(KPRU2.EQ.9) PRINT 1,((KJ(NN,J),J=1,10),NN=1,22) 00000026 IF(KPRU2.EQ.9) PRINT 2,(NN,(ESEG(NN,J),J=1,6),(ETUR(NN,J),J=1,4), 00000027 *NN=MTN,MLP) 00000028 C 00000029 MSTBE(1)=2 00000046 C 00000047 MSTEN(1)=MSTBE(1)+2*NTERM(1)+NPER(1)-1 00000052 C 00000053 IF(MAXB.LT.4) IST=1 00000060 MSTBE(2)=MSTEN(1)+2 00000061 C 00000068 MBC=(MAXB+1)/NPER(2)-NTERM(2) 00000069 IF(MAXB.GE.99) MBC=1 00000070 MSTEN(2)=MSTBE(2)+MAXB-1 00000071 IF(MAXB.GE.99) MSTEN(2)=MSTBE(2)+2*NTERM(2)+NPER(2)-1 00000072 MST=MSTEN(1) 00000073 IF(IST.GT.1) MST=MSTEN(2) 00000074 IF(MINB.NE.0.AND.IST.GT.1) MST=MSTEN(2)+6 00000075 C 00000082 MTN=MTN+1 00000083 M1=1 00000084 M2=1 00000085 IF(IST.EQ.2) M1=2 00000086 IF(IST.GE.2) M2=2 00000087 C 00000088 DO 211 J=2,MST 00000093 211 V(J)=-100000. 00000094 V(1)=0. 00000095 IF(IST.NE.1) V(MSTEN(2))=0. 00000096 IF(IST.NE.2) V(MSTEN(1))=0. 00000097 IF(IST.EQ.2.OR.IST.EQ.3) V(MSTBE(2)-1)=0. 00000098 DO 212 J=1,MST 00000099 CPEN(MLP,J)=V(J) 00000100 V1(J)=V(J) 00000101 212 V(J)=-100000. 00000102 C //Y //,...,//Y // 00000103 C N1-1 1 00000104 ML1=MLP-MTN+2 00000105 DO 213 NN=2,ML1 00000106 N=MLP-NN+1 00000107 CALL MULT1(NL1,NL2,CPEN) 00000108 213 CONTINUE 00000109 C //X // 00000110 C 1 00000111 DO 216 J=2,MST 00000112 216 V1(J)=-100000. 00000113 V1(1)=0. 00000114 IF(IST.NE.1) V1(MSTBE(2))=0. 00000115 IF(IST.NE.2) V1(MSTBE(1))=0. 00000116 IF(IST.EQ.2.OR.IST.EQ.3) V1(MSTBE(2)-1)=0. 00000117 C //X //*//Y // , W (J) 00000118 C 1 1 1 00000119 NN=MTN-1 00000120 CALL SCAL2(NL1,NL2,CPEN) 00000121 DO 218 I=1,MST 00000122 218 V1(I)=-100000. 00000123 C //X // , W (J); //X // , W (J); ... //X // , W (J) 00000124 C 2 2 3 3 N1 N1 00000125 DO 217 NN=MTN,MLP 00000126 N=NN-1 00000127 CALL MULT2(NL1,NL2,CPEN) 00000128 CALL SCAL2(NL1,NL2,CPEN) 00000129 DO 219 I=1,MST 00000130 219 V1(I)=-100000. 00000131 217 CONTINUE 00000132 RETURN 00000133 END 00000134 C ********************** 00000001 C * SUBROUTINE ENEST2 * ADSORPTION PARAMETERS: INPUT 00000002 C ********************** 00000003 SUBROUTINE ENEST2 00000004 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/DSTR/MAL,MBC,MST,M9,MINB2,MAXB2 00000005 */VECT/V(1800),IST,ISTR,NPER(2),NST(2),NTERM(2),MSTBE(2),MSTEN(2), 00000006 *MDL(2),EIN(2),EST(3,20,20),M1,M2,KSS(2,2),EII(2),KJ(22,10),V1(99) 00000007 *,ETER(3),EST1(20),EST2(20,4),EST3(20,4),EABT(5),EALB,U(20) 00000008 *,EQJ(22),EST4(20,4)/ENER/SIG(9),ESEG(500,6)/ENER1/ETUR(500,4) 00000009 */CT/JJJ(4),LPRO,LGLY/INOU/KPROU1,AM(40),EVSTR(22),JA(507),B(500) 00000010 */ENER2/KNSP,KSIG,KTES,KPRIN,KPROU2/NLL/NL1,NL2,PA,PB,PC,G(4) 00000011 */SURF1/SETPOT(4),MAD(3,4),VAD(6,4),EXX(4,2)/PART/IP1,IP2 00000012 */DT/XI(15),PH,YMY,E,T,XX(121),ZNEL(20),VW(20),NV,ELP(20) 00000013 */NDA/HUD(69),NCL,HXD(10),T300,E300,DT,DSHEL,DSBETA,DSBETP 00000014 DIMENSION G1(7),SR(8,4),DPOT(3,2),EXX1(4,2),VAD1(6,2),SRR(6) 00000015 *,EXX2(2,2),EIT(2),AHY(3,2),PERC(10),POS(22),POST(22),PP(2),EIN1(2)00000016 EQUIVALENCE (PP(1),PA) 00000017 DATA SR/'HELI','CES ',' ',' ',' ',' ',' ',' ', 00000018 1 'STRA','NDS ',' ',' ',' ',' ',' ',' ', 00000019 2 'HELI','CES ','& ST','RAND','S (S','EPAR','ALEL','Y) ', 00000020 3 'HELI','CES,','STRA','NDS ','(IN ','COMP','ETIT','ION)'/ 00000021 4,SRR/'MIDD','LE, ','N-EN','D, ','C-EN','D, '/,SII1/' '/, 00000022 5SII2/' '/,SII3/' '/,AHY/'HYDR','OPHO','BIC ',' TH','E A', 00000023 6'LL '/,UP/'(UP)'/,DOWN/'DOWN'/ 00000024 C 00000027 C SETPOT - 00000028 C NPER(2) - 00000029 C NST(2) - 00000030 C NTERM(2)- 00000032 C EIN(2) - 00000033 C EII(2) - 00000034 C KJ(K,J) - 00000035 C EST(I,K,L) - 00000038 C ZNEL(L) - 00000044 C VW(L) - NV - 00000045 C 00000046 REWIND 11 00000047 C 00000048 C EXX1(I,K) - 00000049 C VAD1(I,K) - 00000052 C EXX2(I,K) - 00000052 C EXX - -> EXX1 00000060 C VAD(I,2), VAD(I,4) -> VAD1(I,1), VAD1(I,2) 00000061 C 00000062 READ(11) SETPOT,NPER,NST,NTERM,EXX1,VAD1,MDL,ISTR,KSS,KJ,EST,EXX2 00000063 REWIND 11 00000064 I=MINB2 00000065 IF(MINB2.EQ.1.AND.MAD(1,1).GT.0.AND.IP1.EQ.0) I=2 00000066 IF(IP2.GT.1) I=2 00000067 C I=1: 'ADSORPTION', I=2: 'GLOBULA' (& 'CONDENSATION') 00000068 IST=IABS(MAD(1,I*2)) 00000069 NT=IST/5 00000070 IST=IST-5*NT 00000071 SINDE=SII1 00000072 IF(MAD(1,2*I).LT.0) NT=-NT 00000073 IF(NT.LT.0) SINDE=SII3 00000074 IF(NT.GT.0) SINDE=SII2 00000075 IF(IST.EQ.0) IST=2+I 00000076 KUR=IABS(MAD(2,I*2)) 00000077 EALB=EXX1(4,I) 00000078 EXX1(4,1)=0. 00000079 EXX1(4,2)=0. 00000080 DHY=-.5*(2.*DSHEL-DSBETA-DSBETP) 00000081 DO 297 N=1,2 00000082 IF(EXX(N,I).EQ.0.) EXX(N,I)=EXX1(N,I) 00000083 IF(EXX(N+2,I).EQ.0.) EXX(N+2,I)=EXX1(N+2,I) 00000084 EIN(N)=EXX(N,I) 00000085 EII(N)=EXX(N+2,I) 00000086 EIT(N)=EXX2(N,I) 00000087 DO 297 K=1,3 00000088 J=3*(N-1)+K 00000089 IF(VAD(J,I*2).NE.0.) GOTO 297 00000090 VAD(J,I*2)=VAD1(J,I) 00000091 IF(I.EQ.1.AND.K.EQ.1) VAD(J,I*2)=VAD1(J,I)*(1.+DHY*2.) 00000092 IF(I.EQ.2.AND.K.GT.1) VAD(J,I*2)=VAD1(J,I)+DHY*ABS(PP(N)) 00000093 297 DPOT(K,N)=VAD(J,I*2) 00000094 EII(2)=EIT(2) 00000095 EIN1(1)=EIN(1) 00000096 EIN1(2)=EIN(2) 00000097 C 00000098 C DPOT(I,M) - 00000103 C EIT(I) - 00000107 C AM - 00000108 C KPROU1 > 0 : OUTPUT IST: 00000109 C 00000110 PRINT 302,SETPOT,(SR(I,IST),I=1,8),SINDE 00000111 302 FORMAT(' PARAMETER SET ',4A4,' IS USED TO SINGLE OUT THE HYDROP00000112 1HOBIC SURFACES OF ',8A4,A4 /17X,'================',48X,36('-')) 00000113 309 FORMAT(' GEOMETRICAL PARAMETERS OF STRUCTURAL SEGMENT:' //' RESI00000114 1DUES PER PERIOD........',I2,' ( ',A4,A4,')'/' TURNS PER PERIOD ..00000115 2........',I2 /' RESIDUES PER TURN..........',F4.1 /' RESIDUES IN00000116 * TERMINAL PART..',I2 //' INITIATION POTENTIAL.....',F6.1 // 00000117 * ' POTENTIALS FOR RESIDUE LEVELS',I3,'-',I2,' (SEE BELOW): 1.IN00000118 2TERNAL RESIDUE. 2.N-TERMINAL RESIDUE. 3.C-TERMINAL RESIDUE' //) 00000119 311 FORMAT(1X,20(2X,A4)) 00000120 312 FORMAT(1X,20F6.2) 00000121 313 FORMAT(/) 00000122 1 FORMAT(' MODIFICATION (',2A4,'): POTENTIAL FOR ',3A4, 'RESIDU00000123 1ES IS MULTIPLIED BY',F5.2,' *** TWIST POTENTIAL:',F5.2,'*(-RT)' 00000124 2 /79X,'----',24X,'----')00000125 350 FORMAT(/' TURNS:',F6.1,' BULGE:',F6.1,' ADDITIONAL ELONGATION00000126 * POTENTIAL FOR OVER-LIMIT STRAND RESIDUES:',F6.1) 00000127 351 FORMAT(/' RESIDUE LEVELS OF IMMERSION DEPENDING ON THE SEGMENT DE00000128 *PTH OF IMMERSION & RESIDUE-TO-SURFACE DIRECTION'/' DEPTH OF IMM00000129 *ERSION (%) : IN GLOBULA:',8(1X,F4.0),' AT SURFACE:',2(1X,F4.0)/)00000130 352 FORMAT(15X,'DIRECTION:',F5.0,' DEG. ',A4,8I5,13X,2I5) 00000131 353 FORMAT(/102H EFFECTIVE VALUES FOR BASIC PARAMATARS OF SECONDARY S00000132 1TRUCTURE STABILITY AT A HYDROPHOBIC SURFACE (RUN,I2,10H) IN 'RT' /00000133 220H HELIX: INITIATION=,F4.1,13H, ELONGATION=,F5.2,1H,,F5.2,30H; 00000134 3STRAND INITIATION: BY LOOP=,F4.1,10H, BY TURN=,F4.1,14H; ELONGATI00000135 4ON=,F5.2,1H,,F5.2 /20X,4H----,13X,11HOUTER INNER, 00000136 530X,4H----,10X,4H----,14X,11HOUTER INNER /) 00000137 400 FORMAT(/' PARAMETERS OF STRUCTURAL SEGMENTS: HELIX STRAND'// 00000138 * ' RESIDUES PER PERIOD .......',I3,6X,I3 / 00000139 * ' TURNS PER PERIOD ..........',I3,6X,I3 / 00000140 * ' RESIDUES IN TERMINAL TURN ....',I3,6X,I3 /) 00000141 401 FORMAT(/' FREE ENERGY OF UNCHARGED SIDE CHAIN IMMERSION FOR LEVEL00000142 *S',I3,'-',I2,' IN: ',4A4/) 00000143 402 FORMAT(/' FREE ENERGY OF CHARGED SIDE CHAIN IMMERSION FOR LEVELS'00000144 *,I3,'-',I2/) 00000145 405 FORMAT(/' CHARGES OF SIDE CHAINS IN SOLUTION'/) 00000146 C 00000149 IF(MINB2.GT.1) GOTO 403 00000150 IF(KPRIN.EQ.0.AND.KUR.EQ.0) GOTO 403 00000151 PRINT 400,NPER,NST,NTERM 00000152 DO 404 K=1,3 00000153 DO 404 M=1,2 00000154 J1=KSS(1,M) 00000155 J2=KSS(2,M) 00000156 M1=K+K-1 00000157 J11=J2+1 00000158 J13=J1+1 00000159 J12=J2-J1+J2 00000160 M2=M1+1 00000161 PRINT 401,J1,J2,SRR(M1),SRR(M2),SR(1,M),SR(2,M) 00000162 PRINT 311,(AM(I),I=1,20) 00000163 DO 100 I=J1,J2 00000164 DO 101 K1=1,20 00000165 101 U(K1)=EST(K,I,K1) 00000166 100 PRINT 312,U 00000167 PRINT 402,J13,J2 00000168 PRINT 311,(AM(I),I=1,20) 00000169 DO 102 I=J11,J12 00000170 DO 103 K1=1,20 00000171 103 U(K1)=EST(K,I,K1) 00000172 102 PRINT 312,U 00000173 404 CONTINUE 00000174 PRINT 405 00000175 PRINT 311,(AM(I),I=1,20) 00000176 PRINT 312,ZNEL 00000177 PRINT 313 00000178 C MODIFICATION 00000179 403 G(3)=EII(1)-EIN(2) 00000180 EABT(1)=G(3) 00000181 CALL IMMR(KJ,MDL,NPER,KSS,EST,NST,EQJ,EABT,ELT,EST1,EST2,EST3, 00000182 *EST4,NT) 00000183 DO 10 K=1,4 00000184 DO 10 N=1,N1 00000185 10 ETUR(N,K)=ETUR(N,K)+G(3) 00000186 DO 11 K=1,7 00000187 11 G1(K)=10000. 00000188 DO 320 M=1,2 00000189 I1=MDL(M)+1 00000190 I2=MDL(M)+NPER(M) 00000191 J1=KSS(1,M) 00000192 J2=KSS(2,M) 00000193 C 00000194 P=FLOAT(NPER(M)) 00000195 G1(M*3-2)=-EIN(M) 00000196 EIN(M)=EIN(M)-ALOG(P) 00000197 IF(M.EQ.2.AND.MAXB.LT.4) GOTO 12 00000198 G1(M*4-2)=-DPOT(2,M) 00000199 G1(M*4-1)=-DPOT(3,M) 00000200 IF(M.EQ.2.AND.MINB.GE.1) G1(5)=-EII(1) 00000201 C 00000202 12 QF=DPOT(3,M)-DPOT(2,M) 00000204 MDPOT=1 00000205 QDPOT=DPOT(1,M) 00000206 QDPOT1=ABS(QDPOT) 00000207 IF(QDPOT.LT.0.) MDPOT=2 00000208 J111=J1+1 00000209 DO 332 K1=1,20 00000210 AB=ABS(ZNEL(K1)) 00000211 I3=J2-1 00000212 DO 332 I=J1,J2 00000213 I3=I3+1 00000214 DO 332 K=1,3 00000215 Q=EST(K,I,K1) 00000216 IF(QDPOT.LE.0.) GOTO 340 00000217 IF(Q.GE.-1..OR.I.LE.J111) Q=Q*QDPOT1 00000218 340 IF(I.EQ.J1) GOTO 341 00000219 AB1=EXP(EST(K,I3,K1)) 00000220 Q=Q+ALOG(1.-AB*(1.-AB1)) 00000221 341 IF(QDPOT.LE.0.) Q=Q*QDPOT1 00000222 IF(I.GT.J111) Q=Q+QF 00000223 332 EST(K,I,K1)=Q+DPOT(2,M) 00000224 C 00000225 334 IF(KPROU1.LE.0.AND.KUR.EQ.0) GOTO 331 00000226 P=FLOAT(NPER(M))/FLOAT(NST(M)) 00000227 PRINT 309,NPER(M),SR(1,M),SR(2,M),NST(M),P,NTERM(M),EIN1(M),J1,J2 00000228 DO 333 K=1,3 00000229 PRINT 311,(AM(I),I=1,20) 00000230 DO 104 I=J1,J2 00000231 DO 105 K1=1,20 00000232 105 U(K1)=EST(K,I,K1) 00000233 104 PRINT 312,U 00000234 333 CONTINUE 00000235 IF(M.EQ.2) PRINT 350,EII,EALB 00000236 P=FLOAT((2*NPER(M))/NST(M))*.01 00000237 DO 460 I=1,10 00000238 PERC(I)=FLOAT(I-1)/P 00000239 IF(PERC(I).GT.100.) PERC(I)=10000. 00000240 460 CONTINUE 00000241 I=INT(100.*P*ABS(PP(M)))+1 00000242 PERC(9)=PERC(I) 00000243 PERC(10)=PERC(I+1) 00000244 K1=I2-I1+1 00000245 Q=360./FLOAT(K1) 00000246 DO 461 I=I1,I2 00000247 POS(I)=Q*FLOAT(I-I1) 00000248 461 POST(I)=SII1 00000249 POST(I1)=UP 00000250 K1=K1/2+I1 00000251 POST(K1)=DOWN 00000252 PRINT 351,PERC 00000253 PRINT 352,(POS(I),POST(I),(KJ(I,K1),K1=1,10),I=I1,I2) 00000254 PRINT 313 00000255 331 IF(KPROU1.GE.0.OR.KUR.GT.0) 00000256 *PRINT 1,(SR(I,M),I=1,2),(AHY(I,MDPOT),I=1,3),QDPOT1,EIT(M) 00000257 320 CONTINUE 00000258 IF(KPROU1.GE.0.OR.KUR.GT.0) PRINT 353,MINB2,G1 00000259 EII(1)=EIT(1) 00000260 RETURN 00000261 END 00000262 C ***************** 00000001 FUNCTION FMP(P,Q) 00000002 C ***************** 00000003 P1=-ABS(P-Q) 00000004 FMP=AMAX1(P,Q) 00000005 IF(P1.GT.-18.) FMP=FMP+ALOG(1.+EXP(P1)) 00000006 RETURN 00000007 END 00000008 C ******************** 00000001 C * SUBROUTINE IMMR * - IMMERSION INTO A TEMPLATE 00000002 C ******************** 00000003 SUBROUTINE IMMR(KJ,MDL,NPER,KSS,EST,NST,EQJ,EABT,ELT,EST1,EST2, 00000004 *EST3,EST4,NT) 00000005 COMMON MTN,MLP,N1,NN/NLL/N91,N92,PP(2)/ENER/SIG(9),ESEG(500,6) 00000006 */ENER2/KN1,MZM,IM,MM/DT/YJ(160),VW(20),NV,ELP(20) 00000007 */NDA/HYDR(20) /INOU/YJ1(63),JA(507) 00000008 DIMENSION KJ(22,10),MDL(2),NPER(2),KSS(2,2),NST(2),EQJ(22), 00000009 *EABT(5),EST(3,20,20),EST1(20),EST2(20,4),EST3(20,4),EST4(20,4) 00000010 EABT11=EABT(1) 00000011 EABT12=.25 00000012 C* 00000013 C* 3 FORMAT(20F4.2) 00000014 C* 33 FORMAT(2X,3I4,3F7.3) 00000015 C* 4 FORMAT(2X,20F5.2) 00000016 QQQ1=0. 00000017 DO 11 K=1,20 00000018 11 QQQ1=QQQ1+VW(K)*(1.-HYDR(K))*.5 00000019 MQ1=INT(6./(.001+QQQ1**3)) 00000020 DO 1 K=1,2 00000021 K1=K+4 00000022 C* READ 3,(ESEG(M,K1),M=1,N1) 00000023 IF(NT.EQ.0.OR.PP(K).LT.0.) GOTO 93 00000024 Q=1.-ABS(PP(K)) 00000025 Q=AMAX1(Q,.1) 00000026 Q1=FLOAT(NT*6) 00000027 MALF=INT(.5+Q1/(Q*FLOAT(K))) 00000028 IF(NT.LT.0) MALF=MQ1 00000029 Q1=0. 00000030 QQ=0. 00000031 K11=1-MALF 00000032 K12=1+MALF 00000033 IF(K12.GT.N1) K12=N1 00000034 DO 92 KK=1,K12 00000035 L=JA(KK) 00000036 92 QQ=QQ+HYDR(L)+1. 00000037 DO 91 M=1,N1 00000038 K13=0 00000039 IF(K11.LT.1) GOTO 97 00000040 K13=K11 00000041 L=JA(K11) 00000042 QQ=QQ-HYDR(L)-1. 00000043 97 K11=K11+1 00000044 IF(K12.GE.N1) GOTO 96 00000045 K12=K12+1 00000046 L=JA(K12) 00000047 QQ=QQ+HYDR(L)+1. 00000048 96 QL=.5/FLOAT(K12-K13) 00000049 ESEG(M,K1)=QQ*QL 00000050 91 Q1=Q1+QQ*QL 00000051 Q2=PP(K)*FLOAT(N1)/Q1 00000052 C* PRINT 33,K,MALF,N1,Q1,Q2,PP(K) 00000053 DO 2 M=1,N1 00000054 Q=ESEG(M,K1)*Q2 00000055 IF(Q.GT..99) Q=.99 00000056 IF(PP(K).LT.0.) Q=-Q 00000057 2 ESEG(M,K1)=Q 00000058 GOTO 94 00000059 93 DO 95 M=1,N1 00000060 95 ESEG(M,K1)=PP(K) 00000061 94 CONTINUE 00000062 C* PRINT 4,(ESEG(M,K1),M=1,N1) 00000063 C 00000064 K3=KSS(1,K)+1 00000066 J=MDL(K) 00000067 NP=NPER(K) 00000068 L=(2*NP)/NST(K) 00000069 L=MIN0(L,7) 00000070 L=INT(ABS(PP(K))*L) 00000071 L=MIN0(L,6) 00000072 K1=NP/2-L 00000073 K11=K1-1 00000074 K2=NP/2+L+2 00000075 K12=K2+1 00000076 IF(K.EQ.2) K1=NP/2 00000077 IF(K.EQ.2) K11=K1 00000078 DO 1 M=1,NP 00000079 NNN=M+J 00000080 EQJ(NNN)=0. 00000081 KJ(NNN,9)=KJ(NNN,L+1) 00000082 KJ(NNN,10)=KJ(NNN,L+2) 00000083 IF(M.LE.K1.OR.M.GE.K2) KJ(NNN,9)=K3 00000084 IF(M.LE.K11.OR.M.GE.K12) KJ(NNN,10)=K3 00000085 1 CONTINUE 00000086 RETURN 00000087 ENTRY IMMR1(KJ,MDL,NPER,KSS,EST,NST,EQJ,EABT,ELT,EST1,EST2, 00000088 *EST3,EST4,NT) 00000089 NP=NPER(MM) 00000090 NS=NST(MM) 00000091 MD=MDL(MM) 00000092 Q=ESEG(NN,MM+4) 00000093 L=(2*NP)/NS 00000094 L=MIN0(L,7) 00000095 QIM=ABS(Q)*FLOAT(L)+1. 00000096 IM=INT(QIM) 00000097 QIM=QIM-FLOAT(IM) 00000098 QIM1=1.-QIM 00000099 IF(Q.LT.0.) IM=9 00000100 C 00000101 IF(MM.EQ.1) GOTO 501 00000102 ELT1=EABT11 00000103 ELA=(1.+ELT1)*EABT12 00000104 IF(ELA.LT.EABT12) ELA=EABT12 00000105 EABT(5)=ELT1-ELA 00000106 IF(NN.LT.N1) EABT(5)=EABT(5)+ELP(JA(NN+1)) 00000107 C++ 00000108 DO 248 K=2,4 00000109 J=6-K 00000110 EABT(J)=-100000. 00000111 L1=NN+K 00000112 IF(L1.GT.N1) GOTO 248 00000113 EABT(J)=EABT(J+1)+ELP(JA(L1))-ELA 00000114 248 CONTINUE 00000115 EABT(5)=-10000. 00000116 ELT=ELP(JA(NN))-ELA*.8 00000117 EABT(1)=ELT1-ELA*.5 00000118 C 00000119 501 NT11=NT+1 00000120 DO 249 K2=1,NP 00000121 I=K2+MD 00000122 K3=KJ(I,IM) 00000123 K4=KJ(I,IM+1) 00000124 Q=0. 00000125 C Q1=0. 00000126 C IF(MM.EQ.2) GOTO 502 00000127 C L=NN-NT11 00000128 C IF(L.GE.1) Q=EST(2,K3,JA(L))*QIM1+EST(2,K4,JA(L))*QIM 00000129 C L=NN-NT 00000130 C K22=MOD(K2+3*NS-1,NP)+1 00000131 C I2=K22+MD 00000132 C K33=KJ(I2,IM) 00000133 C K44=KJ(I2,IM+1) 00000134 C IF(L.GE.1) Q1=EST(2,K33,JA(L))*QIM1+EST(2,K44,JA(L))*QIM 00000135 C 502 Q=AMAX1(0.,Q)+AMAX1(0.,Q1) 00000136 EST2(K2,NT11)=Q 00000137 DO 202 K=1,NT 00000138 L=NN+1-K 00000139 EST2(K2,K)=-10000. 00000140 IF(L.GE.1) EST2(K2,K)=EST(2,K3,JA(L))*QIM1+EST(2,K4,JA(L))*QIM 00000141 L=NN+K 00000142 EST3(K2,K)=-10000. 00000143 IF(L.LE.N1)EST3(K2,K)=EST(3,K3,JA(L))*QIM1+EST(3,K4,JA(L))*QIM 00000144 Q=0. 00000145 C Q1=0. 00000146 C IF(MM.EQ.2) GOTO 503 00000147 C L=L+1 00000148 C K22=MOD(K2+NP-3*NS-1,NP)+1 00000149 C I2=K22+MD 00000150 C K33=KJ(I2,IM) 00000151 C K44=KJ(I2,IM+1) 00000152 C IF(L.LE.N1) Q=EST(2,K33,JA(L))*QIM1+EST(2,K44,JA(L))*QIM 00000153 C * +ELP(JA(L)) 00000154 C L=L+1 00000155 C IF(L.LE.N1) Q1=EST(3,K3,JA(L))*QIM1+EST(3,K4,JA(L))*QIM 00000156 C 503 Q=AMAX1(0.,Q)+AMAX1(0.,Q1) 00000157 EST4(K2,K)=Q 00000158 202 CONTINUE 00000159 EST1(K2)=EST(1,K3,JA(NN))*QIM1+EST(1,K4,JA(NN))*QIM 00000160 249 CONTINUE 00000161 C LL=JA(NN) 00000162 C IF(NN.EQ.52) PRINT 555,NN,LL,MM,NT,NS,NP,MD,IM,QIM,ELT1,ELT,ELA, 00000163 C *EABT 00000164 C IF(NN.EQ.52) PRINT 556,EST1,EST2,EST3,EST4,ELP 00000165 C 555 FORMAT(/' NN=',I3,' JA(NN)=',I3,' MM=',I2,' NT=',I3,' NS=', 00000166 C *I3,' NP=',I3,' MD=',I3,' IM=',I2,' QIM=',F5.3 / 00000167 C * ' ELT1=',F5.2,' ELT=',F5.2,' ELA=',F5.2,' EABT=',5F5.2/) 00000168 C 556 FORMAT(1X,20F6.2) 00000169 RETURN 00000170 END 00000171 C ********************* 00000001 C * SUBROUTINE MULT1 * TRANSITIONS 00000002 C ********************* 00000003 SUBROUTINE MULT1(NL1,NL2,CPEN) 00000004 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/DSTR/MAL,MBC,MST,M9,MINB2,MAXB2 00000005 */VECT/V(1800),IST,ISTR,NPER(2),NST(2),NTERM(2),MSTBE(2),MSTEN(2), 00000006 *MDL(2),EIN(2),EST(3,20,20),M1,M2,KSS(2,2),EII(2), KJ(22,10),V1(99)00000007 *,ETER(3),EST1(20),EST2(20,4),EST3(20,4),EABT(5),EALB,EPRC(20) 00000008 *,EQJ(22),EST4(20,4)/CT/JJJ(4),LPRO,LGLY 00000009 */ENER/SIG(9),ESEG(500,6)/ENER1/ETUR(500,4)/ENER2/KN1,MZ,IM,M 00000010 DIMENSION CPEN(NL1,NL2) 00000011 EQUIVALENCE (ELT1,EABT(1)) 00000012 C 1) 00000015 C //Y (J)// = //U (J,J1)// * //Y (J1)// (SUM OVER J1) 00000016 C N N,N+1 N+1 00000017 C V <-> //Y //, V1 <-> //Y //, //U (J,J1)// -> =/= 0 00000018 C N N+1 N,N+1 00000019 MZ=1 00000020 GOTO 200 00000021 ENTRY MULT2(NL1,NL2,CPEN) 00000022 MZ=2 00000023 200 CONTINUE 00000024 C 2) 00000027 C //X (J1)// = //X (J)// * //U (J,J1)// (SUM OVER J) 00000028 C N+1 N N,N+1 00000029 C V1 <-> //X //, V <-> //X //, //U (J,J1)// -> =/= 0 00000030 C N N+1 N,N+1 00000031 C 00000034 DO 251 M=M1,M2 00000036 NP=NPER(M) 00000037 NS=NST(M) 00000038 NT=NTERM(M) 00000039 MB=MSTBE(M) 00000040 ME=MSTEN(M) 00000041 NT1=NT+MB-1 00000042 NT2=ME-NT+1 00000043 MD=MDL(M) 00000044 MC=MB-1 00000045 MB1=MSTBE(3-M) 00000046 MC1=MSTBE(M)-1 00000047 ME1=MSTEN(3-M) 00000048 NT11=NT+1 00000049 IF(IST.GE.4) MC=MSTBE(1)-1 00000050 C 00000051 CALL IMMR1(KJ,MDL,NPER,KSS,EST,NST,EQJ,EABT,ELT,EST1,EST2, 00000052 *EST3,EST4,NT) 00000053 C 00000054 L1=N-NT+1 00000055 EINZ=-100000. 00000056 IF(L1.GE.1) EINZ=ESEG(L1,M*2-1)+EIN(M) 00000057 DO 250 K=1,NT 00000058 L1=N+K 00000059 ETER(K)=-100000. 00000060 IF(L1.LE.N1) ETER(K)=ESEG(L1,M*2) 00000061 250 CONTINUE 00000062 MNU=2-M+(M-1)*MBC 00000063 C 00000068 IF(IST.GE.4.AND.M.GE.2) GOTO 210 00000069 IF(MZ.EQ.1) V(MC)=FMP(V1(MC),V(MC)) 00000070 IF(MZ.EQ.2) V1(MC)=FMP(V1(MC),V(MC)) 00000071 210 IF(MZ.EQ.1) V(MC)=FMP(V(MC),V1(MB)) 00000072 IF(MZ.EQ.2) V1(MB)=FMP(V(MC),V1(MB)) 00000073 IF(MZ.EQ.1) V(ME)=FMP(V1(MC),V(ME)) 00000074 IF(MZ.EQ.2) V1(MC)=FMP(V1(MC),V(ME)) 00000075 IF(IST.EQ.4.AND.MZ.EQ.1) V(ME)=FMP(V(ME),V1(MB1)) 00000076 IF(IST.EQ.4.AND.MZ.EQ.2) V1(MB1)=FMP(V(ME),V1(MB1)) 00000077 C A) 00000078 IF(NT.LT.2) GO TO 252 00000080 DO 253 K=2,NT 00000081 I=MB+K-1 00000082 IF(MZ.EQ.1) V(I-1)=FMP(V1(I),V(I-1)) 00000083 IF(MZ.EQ.2) V1(I)=FMP(V1(I),V(I-1)) 00000084 I=ME+K-NT 00000085 IF(MZ.EQ.1) V(I-1)=FMP(V1(I),V(I-1)) 00000086 IF(MZ.EQ.2) V1(I)=FMP(V1(I),V(I-1)) 00000087 253 CONTINUE 00000088 252 DO 259 K=1,NP 00000089 C B) 00000090 Q=EINZ+EQJ(K+MD) 00000091 K2=K 00000092 DO 254 K1=1,NT11 00000093 L2=NT+2-K1 00000094 Q=Q+EST2(K2,L2) 00000095 K3=K2 00000096 254 K2=MOD(K2-1+NS,NP)+1 00000097 C C) 00000098 J1=NT1+K2 00000099 J11=MOD(K2-2+NP,NP)+1+NT1 00000100 IF(J1.LT.NT2.AND.MZ.EQ.1) V(NT1)=FMP(V(NT1),Q+V1(J1)) 00000101 IF(J1.LT.NT2.AND.MZ.EQ.2) V1(J1)=FMP(V(NT1)+Q,V1(J1)) 00000102 C 00000103 Q1=0. 00000104 DO 255 K1=1,NT 00000105 L1=N+K1 00000106 Q1=Q1+EST3(K2,K1) 00000107 K2=MOD(K2-1+NS,NP)+1 00000108 IF(K1.EQ.1.AND.M.EQ.1) GOTO 255 00000109 C D) 00000110 ESTC1=EST4(K2,K1) 00000111 I=ME+1-K1 00000112 IF(MZ.EQ.1) V(NT1)=FMP(V(NT1),Q1+Q+ETER(K1)+ESTC1+V1(I)) 00000113 IF(MZ.EQ.2) V1(I)=FMP(V(NT1)+Q1+Q+ETER(K1)+ESTC1,V1(I)) 00000114 255 CONTINUE 00000115 C E) 00000116 P1=EST1(K3) 00000117 IF(MNU.LT.1) GOTO 259 00000118 DO 257 I=1,MNU 00000119 L1=NT1+K3+NP*(I-1) 00000120 IF(L1.GE.NT2) GOTO 257 00000121 IF(MZ.EQ.1) V(L1)=FMP(V(L1),Q1+P1+ETER(NT)+ESTC1+V1(NT2)) 00000122 IF(MZ.EQ.2) V1(NT2)=FMP(V(L1)+Q1+P1+ETER(NT)+ESTC1,V1(NT2)) 00000123 IF(M.EQ.2.AND.MAXB.LT.99) J1=L1+NS 00000124 JJ1=J1-NP 00000125 IF(M.EQ.2) J11=L1 00000126 C F) 00000127 IF(J1.LT.NT2.AND.MZ.EQ.1) V(L1)=FMP(V(L1),P1+V1(J1)) 00000128 IF(J1.LT.NT2.AND.MZ.EQ.2) V1(J1)=FMP(V(L1)+P1,V1(J1)) 00000129 C G) 00000130 IF(J1.LT.NT2.OR.JJ1.LE.NT1) GOTO 280 00000131 IF(EALB.LT.-50.) GOTO 280 00000132 IF(MZ.EQ.1) V(L1)=FMP(V(L1),EALB+P1+V1(JJ1)) 00000133 IF(MZ.EQ.2) V1(JJ1)=FMP(V(L1)+P1+EALB,V1(JJ1)) 00000134 C H) 00000135 280 IF(MZ.EQ.1) V(L1)=FMP(V(L1),P1+EII(M)+V1(J11)) 00000136 IF(MZ.EQ.2) V1(J11)=FMP(V(L1)+P1+EII(M),V1(J11)) 00000137 IF(M.EQ.2) GOTO 257 00000138 K31=MOD(K3,NP)+1 00000139 L11=L1+K31-K3 00000140 IF(MZ.EQ.1) V(L11)=FMP(V(L11),EST1(K31)+EII(M)+V1(J1)) 00000141 IF(MZ.EQ.2) V1(J1)=FMP(V(L11)+EST1(K31)+EII(M),V1(J1)) 00000142 257 CONTINUE 00000143 259 CONTINUE 00000144 C 4. 00000145 IF(M.EQ.1.OR.ME.EQ.MST) GOTO 251 00000146 DO 260 I=1,6 00000147 J=ME+I 00000148 IF(MZ.EQ.1.AND.I.NE.2) V(J-1)=FMP(V1(J),V(J-1)) 00000149 IF(MZ.EQ.2.AND.I.NE.2) V1(J)=FMP(V1(J),V(J-1)) 00000150 IF(I.GT.5.OR.I.LE.1) GOTO 260 00000151 IF(MZ.EQ.1) V(ME+1)=FMP(V(ME+1),ETUR(N,I-1)+V1(J)) 00000152 IF(MZ.EQ.2) V1(J)=FMP(V(ME+1)+ETUR(N,I-1),V1(J)) 00000153 IF(MZ.EQ.1.AND.IST.GE.4) V(ME1)=FMP(V(ME1),EABT(I)+V1(J)) 00000154 IF(MZ.EQ.2.AND.IST.GE.4) V1(J)=FMP(V(ME1)+EABT(I),V1(J)) 00000155 260 CONTINUE 00000156 IF(MZ.EQ.1) V(ME+6)=FMP(V(ME+6),V1(MB)) 00000157 IF(MZ.EQ.2) V1(MB)=FMP(V(ME+6),V1(MB)) 00000158 IF(IST.LT.4) GOTO 251 00000159 IF(MZ.EQ.1) V(MC1)=FMP(V(MC1),V1(MC1)+ELT) 00000160 IF(MZ.EQ.1) V(MC1)=FMP(V(MC1),V1(MB1)+ELT) 00000161 IF(MZ.EQ.2) V1(MB1)=FMP(V(MC1)+ELT,V1(MB1)) 00000162 IF(MZ.EQ.1) V(ME)=FMP(V(ME),V1(MC1)+ELT1) 00000163 IF(MZ.EQ.2) V1(MC1)=FMP(V(ME)+ELT1,V1(MC1)) 00000164 IF(MZ.EQ.2) V1(MC1)=FMP(V(MC1)+ELT,V1(MC1)) 00000165 251 CONTINUE 00000166 IF(MZ.EQ.2) GOTO 270 00000167 C V =>, V -> V1, 00000169 DO 256 K=1,MST 00000170 V1(K)=V(K) 00000171 CPEN(N,K)=V(K) 00000172 256 V(K)=-100000. 00000173 270 RETURN 00000174 END 00000175 C ********************* 00000001 C * SUBROUTINE SCAL2 * PROBABILITIES OF THE 'STATES' 00000002 C ********************* 00000003 SUBROUTINE SCAL2(NL1,NL2,CPEN) 00000004 DIMENSION CPEN(NL1,NL2),QQ(2),QQ2(3),QQST(2) 00000005 COMMON MTN,MLP,N1,N,NN,MINB,MAXB/DSTR/MAL,MBC,MST,M9,MINB2,MAXB2 00000006 */VECT/V(1800),IST,ISTR,NPER(2),NST(2),NTERM(2),MSTBE(2),MSTEN(2), 00000007 *MDL(2),EIN(2),EST(3,20,20),M1,M2,KSS(2,2),EII(2),KJ(22,10),V1(99) 00000008 */INOU/KPROU1,AM(40),EVSTR(22),JA(507),B(500)/NLL/N91,N92 00000009 C 00000010 C W (J)=X (J)*Y (J)/(//X (J)//*//Y (J)//) 00000011 C NN NN NN NN NN 00000012 C //X // 00000015 C NN 00000016 C CPEN(NN,J) = // LN(Y (J))//, V1(J) = //LN(X (J))// 00000022 C NN NN 00000023 IF(NN.GE.MTN) GOTO 250 00000024 QX1=0. 00000025 QX2=0. 00000026 QX3=0. 00000027 QX4=0. 00000028 250 Q4=0. 00000029 Q5=-100000. 00000030 DO 251 M=M1,M2 00000031 MB=MSTBE(M) 00000032 ME=MSTEN(M) 00000033 MC=MB-1 00000034 V(MC)=V1(MC) 00000035 Q11=V1(MC)+CPEN(NN,MC) 00000036 Q2=-10000. 00000037 MEE=ME 00000038 IF(M.EQ.2) MEE=MST 00000039 IF(IST.NE.4.OR.M.EQ.1) Q1=Q11 00000040 IF(IST.EQ.4.AND.ME.LT.MEE) Q2=Q11-Q1 00000041 Q5=Q2 00000042 DO 252 J=MB,MEE 00000043 Q=V1(J)+CPEN(NN,J)-Q1 00000044 Q2=FMP(Q2,Q) 00000045 K=J-ME 00000046 IF(K.GT.1.AND.K.LT.6) Q5=FMP(Q5,Q) 00000047 V(J)=V1(J) 00000048 252 V1(J)=Q 00000049 C NOW V(J) = //LN(X (J))//, V1(J) = //LN(W (J)/W (COIL))// 00000050 C NN NN NN 00000051 QQ2(M)=Q2 00000052 QQ(M)=FMP(Q2,0.) 00000053 QQST(M)=QQ(M)+Q1 00000054 251 Q4=FMP(Q2,Q4) 00000055 Q44=Q4+Q1 00000056 C 00000057 IF(KPROU1.LT.0.OR.NN.GE.MTN) GOTO 255 00000064 IF(IST.EQ.1.OR.IST.EQ.3) PRINT 261,QQST(1) 00000065 IF(IST.EQ.2.OR.IST.EQ.3) PRINT 262,QQST(2) 00000066 IF(IST.EQ.4) PRINT 263,Q44 00000067 255 CONTINUE 00000068 261 FORMAT(' ** ADSORBED CHAIN : FREE ENERGY OF SECONDARY STRUCTURE 00000069 *FORMATION = -',F6.1,' KT (HELICES)'/70X,'==========') 00000070 262 FORMAT(' ** ADSORBED CHAIN : FREE ENERGY OF SECONDARY STRUCTURE 00000071 *FORMATION = -',F6.1,' KT (STRANDS)'/70X,'==========') 00000072 263 FORMAT(' ** ADSORBED CHAIN : FREE ENERGY OF SECONDARY STRUCTURE 00000073 *FORMATION = -',F6.1,' KT (HELICES & STRANDS)'/70X,'==========') 00000074 DO 254 K=24,32 00000075 254 CPEN(NN,K)=.000001 00000076 DO 253 M=M1,M2 00000077 Q3=QQ(M)-4.6052 00000078 IF(IST.EQ.4) Q3=Q4-4.6052 00000079 Q2=QQ2(M) 00000080 MB=MSTBE(M) 00000084 ME=MSTEN(M) 00000085 K=4*(M-1) 00000086 IF(Q3.GT.160.) Q3=160. 00000087 IF(Q3.LT.-160.) Q3=-160. 00000088 CPEN(NN,K+28)=EXP(-Q3) 00000089 Q23=Q2-Q3 00000090 IF(Q23.GT.160.) Q23=160. 00000091 IF(Q23.LT.-160.) Q23=-160. 00000092 CPEN(NN,K+26)=EXP(Q23) 00000093 VEQ=V1(ME)-Q3 00000095 IF(VEQ.GT.160.) VEQ=160. 00000096 IF(VEQ.LT.-160.) VEQ=-160. 00000097 CPEN(NN,K+27)=EXP(VEQ) 00000098 VBQ=V1(MB)-Q3 00000099 IF(VBQ.GT.160.) VBQ=160. 00000100 IF(VBQ.LT.-160.) VBQ=-160. 00000101 CPEN(NN,K+25)=EXP(VBQ) 00000102 IF(M.EQ.1) GOTO 253 00000103 Q53=Q5-Q3 00000104 IF(Q53.GT.160.) Q53=160. 00000105 IF(Q53.LT.-160.) Q53=-160. 00000106 CPEN(NN,24)=EXP(Q53) 00000107 CPEN(NN,30)=CPEN(NN,30)-CPEN(NN,24) 00000108 VEM=V1(MEE)-Q3 00000109 IF(VEM.GT.160.) VEM=160. 00000110 IF(VEM.LT.-160.) VEM=-160. 00000111 IF(MEE.GT.ME) QX2=EXP(VEM) 00000112 VME=V1(ME+1)-Q3 00000113 IF(VME.GT.160.) VME=160. 00000114 IF(VME.LT.-160.) VME=-160. 00000115 IF(MEE.GT.ME) QX4=EXP(VME) 00000116 CPEN(NN,29)=CPEN(NN,29)+QX2-QX1 00000117 QX1=QX2 00000118 IF(NN.GE.MTN) CPEN(NN-1,31)=CPEN(NN-1,31)+QX3-QX4 00000119 QX3=QX4 00000120 253 CONTINUE 00000121 RETURN 00000122 END 00000123