X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=f53da123e92fe9e46356125e6e25b953328a05f1;hb=6e5f3f4866eb982f17fb6d5c2bb30bd7bf0585be;hp=71e346827f6f78342b173ebcc82ec4a7fc18f795;hpb=e3a9e82f4769b262c53a0b3d0aa297880600d179;p=unres.git diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 71e3468..f53da12 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -295,11 +295,11 @@ cd endif do i=1,nrep iremd_m_total=iremd_m_total+remd_m(i) enddo - write (iout,*) 'Total number of replicas ',iremd_m_total + write (iout,*) 'Total number of replicas ',iremd_m_total + endif endif - endif if(me.eq.king.or..not.out1file) - & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup " + & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup " return end c-------------------------------------------------------------------------- @@ -345,6 +345,7 @@ C rest = index(controlcard,"REST").gt.0 tbf = index(controlcard,"TBF").gt.0 usampl = index(controlcard,"USAMPL").gt.0 + mdpdb = index(controlcard,"MDPDB").gt.0 call reada(controlcard,"T_BATH",t_bath,300.0d0) call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1) @@ -538,7 +539,7 @@ C integer rescode double precision x(maxvar) character*256 pdbfile - character*320 weightcard + character*400 weightcard character*80 weightcard_t,ucase dimension itype_pdb(maxres) common /pizda/ itype_pdb @@ -550,54 +551,54 @@ C C Body C C Read weights of the subsequent energy terms. - call card_concat(weightcard) - call reada(weightcard,'WLONG',wlong,1.0D0) - call reada(weightcard,'WSC',wsc,wlong) - call reada(weightcard,'WSCP',wscp,wlong) - call reada(weightcard,'WELEC',welec,1.0D0) - call reada(weightcard,'WVDWPP',wvdwpp,welec) - call reada(weightcard,'WEL_LOC',wel_loc,1.0D0) - call reada(weightcard,'WCORR4',wcorr4,0.0D0) - call reada(weightcard,'WCORR5',wcorr5,0.0D0) - call reada(weightcard,'WCORR6',wcorr6,0.0D0) - call reada(weightcard,'WTURN3',wturn3,1.0D0) - call reada(weightcard,'WTURN4',wturn4,1.0D0) - call reada(weightcard,'WTURN6',wturn6,1.0D0) - call reada(weightcard,'WSCCOR',wsccor,1.0D0) - call reada(weightcard,'WSTRAIN',wstrain,1.0D0) - call reada(weightcard,'WBOND',wbond,1.0D0) - call reada(weightcard,'WTOR',wtor,1.0D0) - call reada(weightcard,'WTORD',wtor_d,1.0D0) - call reada(weightcard,'WANG',wang,1.0D0) - call reada(weightcard,'WSCLOC',wscloc,1.0D0) - call reada(weightcard,'SCAL14',scal14,0.4D0) - call reada(weightcard,'SCALSCP',scalscp,1.0d0) - call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) - call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) - call reada(weightcard,'TEMP0',temp0,300.0d0) - if (index(weightcard,'SOFT').gt.0) ipot=6 + call card_concat(weightcard) + call reada(weightcard,'WLONG',wlong,1.0D0) + call reada(weightcard,'WSC',wsc,wlong) + call reada(weightcard,'WSCP',wscp,wlong) + call reada(weightcard,'WELEC',welec,1.0D0) + call reada(weightcard,'WVDWPP',wvdwpp,welec) + call reada(weightcard,'WEL_LOC',wel_loc,1.0D0) + call reada(weightcard,'WCORR4',wcorr4,0.0D0) + call reada(weightcard,'WCORR5',wcorr5,0.0D0) + call reada(weightcard,'WCORR6',wcorr6,0.0D0) + call reada(weightcard,'WTURN3',wturn3,1.0D0) + call reada(weightcard,'WTURN4',wturn4,1.0D0) + call reada(weightcard,'WTURN6',wturn6,1.0D0) + call reada(weightcard,'WSCCOR',wsccor,1.0D0) + call reada(weightcard,'WSTRAIN',wstrain,1.0D0) + call reada(weightcard,'WBOND',wbond,1.0D0) + call reada(weightcard,'WTOR',wtor,1.0D0) + call reada(weightcard,'WTORD',wtor_d,1.0D0) + call reada(weightcard,'WANG',wang,1.0D0) + call reada(weightcard,'WSCLOC',wscloc,1.0D0) + call reada(weightcard,'SCAL14',scal14,0.4D0) + call reada(weightcard,'SCALSCP',scalscp,1.0d0) + call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) + call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) + call reada(weightcard,'TEMP0',temp0,300.0d0) + if (index(weightcard,'SOFT').gt.0) ipot=6 C 12/1/95 Added weight for the multi-body term WCORR - call reada(weightcard,'WCORRH',wcorr,1.0D0) - if (wcorr4.gt.0.0d0) wcorr=wcorr4 - weights(1)=wsc - weights(2)=wscp - weights(3)=welec - weights(4)=wcorr - weights(5)=wcorr5 - weights(6)=wcorr6 - weights(7)=wel_loc - weights(8)=wturn3 - weights(9)=wturn4 - weights(10)=wturn6 - weights(11)=wang - weights(12)=wscloc - weights(13)=wtor - weights(14)=wtor_d - weights(15)=wstrain - weights(16)=wvdwpp - weights(17)=wbond - weights(18)=scal14 - weights(21)=wsccor + call reada(weightcard,'WCORRH',wcorr,1.0D0) + if (wcorr4.gt.0.0d0) wcorr=wcorr4 + weights(1)=wsc + weights(2)=wscp + weights(3)=welec + weights(4)=wcorr + weights(5)=wcorr5 + weights(6)=wcorr6 + weights(7)=wel_loc + weights(8)=wturn3 + weights(9)=wturn4 + weights(10)=wturn6 + weights(11)=wang + weights(12)=wscloc + weights(13)=wtor + weights(14)=wtor_d + weights(15)=wstrain + weights(16)=wvdwpp + weights(17)=wbond + weights(18)=scal14 + weights(21)=wsccor if(me.eq.king.or..not.out1file) & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, @@ -679,6 +680,14 @@ C 12/1/95 Added weight for the multi-body term WCORR call reada(weightcard,"V2SS",v2ss,7.61d0) call reada(weightcard,"V3SS",v3ss,13.7d0) call reada(weightcard,"EBR",ebr,-5.50D0) + call reada(weightcard,"ATRISS",atriss,0.301D0) + call reada(weightcard,"BTRISS",btriss,0.021D0) + call reada(weightcard,"CTRISS",ctriss,1.001D0) + call reada(weightcard,"DTRISS",dtriss,1.001D0) + write (iout,*) "ATRISS=", atriss + write (iout,*) "BTRISS=", btriss + write (iout,*) "CTRISS=", ctriss + write (iout,*) "DTRISS=", dtriss dyn_ss=(index(weightcard,'DYN_SS').gt.0) do i=1,maxres dyn_ss_mask(i)=.false. @@ -721,9 +730,11 @@ C 12/1/95 Added weight for the multi-body term WCORR 33 write (iout,'(a)') 'Error opening PDB file.' stop 34 continue -c print *,'Begin reading pdb data' +c write (iout,*) 'Begin reading pdb data' +c call flush(iout) call readpdb -c print *,'Finished reading pdb data' +c write (iout,*) 'Finished reading pdb data' +c call flush(iout) if(me.eq.king.or..not.out1file) & write (iout,'(a,i3,a,i3)')'nsup=',nsup, & ' nstart_sup=',nstart_sup @@ -1088,8 +1099,7 @@ C Generate distance constraints, if the PDB structure is to be regularized. i2=jhpb(i)-nres it1=itype(i1) it2=itype(i2) - if (me.eq.king.or..not.out1file) - & write (iout,'(2a,i3,3a,i3,a,3f10.3)') + write (iout,'(2a,i3,3a,i3,a,3f10.3)') & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i), & ebr,forcon(i) enddo @@ -1165,7 +1175,7 @@ C Read information about disulfide bridges. include 'COMMON.SETUP' C Read bridging residues. read (inp,*) ns,(iss(i),i=1,ns) -c print *,'ns=',ns + print *,'ns=',ns if(me.eq.king.or..not.out1file) & write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns) C Check whether the specified bridging residues are cystines. @@ -2281,11 +2291,11 @@ c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i) c write (iout,*) "j",j," k",k ddjk=dist(j,k) if (constr_dist.eq.1) then - nhpb=nhpb+1 - ihpb(nhpb)=j - jhpb(nhpb)=k + nhpb=nhpb+1 + ihpb(nhpb)=j + jhpb(nhpb)=k dhpb(nhpb)=ddjk - forcon(nhpb)=wfrag_(i) + forcon(nhpb)=wfrag_(i) else if (constr_dist.eq.2) then if (ddjk.le.dist_cut) then nhpb=nhpb+1 @@ -2342,10 +2352,27 @@ c write (iout,*) "j",j," k",k endif enddo do i=1,ndist_ - read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1) + if (constr_dist.eq.11) then + read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), + & ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1) + fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1) + else + read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), + & ibecarb(i),forcon(nhpb+1) + endif if (forcon(nhpb+1).gt.0.0d0) then nhpb=nhpb+1 - dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb)) + if (ibecarb(i).gt.0) then + ihpb(i)=ihpb(i)+nres + jhpb(i)=jhpb(i)+nres + endif + if (dhpb(nhpb).eq.0.0d0) + & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb)) + endif +C read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1) +C if (forcon(nhpb+1).gt.0.0d0) then +C nhpb=nhpb+1 +C dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb)) #ifdef MPI if (.not.out1file .or. me.eq.king) & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ", @@ -2354,7 +2381,7 @@ c write (iout,*) "j",j," k",k write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ", & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb) #endif - endif + enddo call flush(iout) return @@ -2463,7 +2490,7 @@ C #endif if (OKRandom) then c r1 = prng_next(me) - r1=ran_number(0.0D0,1.0D0) + r1=ran_number(0.0D0,1.0D0) if(me.eq.king) & write (iout,*) 'ran_num',r1 if (r1.lt.0.0d0) OKRandom=.false.