From: Adam Kazimierz Sieradzan Date: Fri, 17 Aug 2012 07:00:23 +0000 (-0400) Subject: Wham po zmianach i dzialajac dla D aminokwasow i BEZ roznic energi ESTR. X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=bec8e01821360e63bb9482c6c97c18fee3e97dc4 Wham po zmianach i dzialajac dla D aminokwasow i BEZ roznic energi ESTR. --- diff --git a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe index 2d46a6f..0cc9b64 100755 Binary files a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe differ diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION index f6837cf..317fbad 100644 --- a/source/unres/src_MD-M/COMMON.TORSION +++ b/source/unres/src_MD-M/COMMON.TORSION @@ -24,7 +24,7 @@ C 6/23/01 - constants for double torsionals & ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2) C 9/18/99 - added Fourier coeffficients of the expansion of local energy C surface - double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde + double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde integer nloctyp common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor) & ,cc(2,2,-maxtor:maxtor), diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index 9fda361..f46c7f9 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 3 3401 +C 2 3 3404 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.3 build 3401' - write(iout,*)'compiled Mon Aug 6 05:26:44 2012' + write(iout,*)'Version 2.3 build 3404' + write(iout,*)'compiled Thu Aug 16 11:51:48 2012' write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index aea1aab..0693c75 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -565,9 +565,9 @@ C Martix of D parameters for two dimesional fourier series write (iout,*) write (iout,*) 'Constants for double torsionals' do iblock=1,2 - do i=1,ntortyp - do j=-ntortyp,ntortyp - do k=-ntortyp,ntortyp + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k, & ' nsingle',ntermd_1(i,j,k,iblock), & ' ndouble',ntermd_2(i,j,k,iblock) diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index edd478e..973ef16 100644 --- a/source/unres/src_MD-M/readpdb.F +++ b/source/unres/src_MD-M/readpdb.F @@ -530,8 +530,8 @@ c--------------------------------------------------------------------------- do i=1,nres-1 vbld(i+1)=vbl vbld_inv(i+1)=1.0d0/vbld(i+1) - vbld(i+1+nres)=dsc(itype(i+1)) - vbld_inv(i+1+nres)=dsc_inv(itype(i+1)) + vbld(i+1+nres)=dsc(iabs(itype(i+1))) + vbld_inv(i+1+nres)=dsc_inv(iabs(itype(i+1))) c print *,vbld(i+1),vbld(i+1+nres) enddo return diff --git a/source/wham/src-M/COMMON.ALLPARM b/source/wham/src-M/COMMON.ALLPARM index ba107a6..0bbeb45 100644 --- a/source/wham/src-M/COMMON.ALLPARM +++ b/source/wham/src-M/COMMON.ALLPARM @@ -3,10 +3,12 @@ & vbldsc0_all(maxbondterm,ntyp,max_parm), & aksc_all(maxbondterm,ntyp,max_parm), & abond0_all(maxbondterm,ntyp,max_parm), - & a0thet_all(ntyp,max_parm),athet_all(2,ntyp,max_parm), - & bthet_all(2,ntyp,max_parm),polthet_all(0:3,ntyp,max_parm), - & gthet_all(3,ntyp,max_parm),theta0_all(ntyp,max_parm), - & sig0_all(ntyp,max_parm),sigc0_all(ntyp,max_parm), + & a0thet_all(-ntyp:ntyp,max_parm), + & athet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm), + & bthet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm), + & polthet_all(0:3,-ntyp:ntyp,max_parm), + & gthet_all(3,-ntyp:ntyp,max_parm),theta0_all(-ntyp:ntyp,max_parm), + & sig0_all(-ntyp:ntyp,max_parm),sigc0_all(-ntyp:ntyp,max_parm), & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,max_parm), & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,max_parm), & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, @@ -22,23 +24,32 @@ & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, & maxthetyp1,max_parm), & dsc_all(ntyp1,max_parm),bsc_all(maxlob,ntyp,max_parm), - & censc_all(3,maxlob,ntyp,max_parm), - & gaussc_all(3,3,maxlob,ntyp,max_parm),dsc0_all(ntyp1,max_parm), + & censc_all(3,maxlob,-ntyp:ntyp,max_parm), + & gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm), + & dsc0_all(ntyp1,max_parm), & sc_parmin_all(65,ntyp,max_parm), - & v0_all(maxtor,maxtor,max_parm), - & v1_all(maxterm,maxtor,maxtor,max_parm), - & v2_all(maxterm,maxtor,maxtor,max_parm), + & v0_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & v1_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & v2_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm), & vlor1_all(maxlor,maxtor,maxtor,max_parm), & vlor2_all(maxlor,maxtor,maxtor,max_parm), & vlor3_all(maxlor,maxtor,maxtor,max_parm), - & v1c_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm), - & v1s_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm), - & v2c_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm), - & v2s_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm), - & b1_all(2,maxtor,max_parm),b2_all(2,maxtor,max_parm), - & cc_all(2,2,maxtor,max_parm),dd_all(2,2,maxtor,max_parm), - & ee_all(2,2,maxtor,max_parm),ctilde_all(2,2,maxtor,max_parm), - & dtilde_all(2,2,maxtor,max_parm),b1tilde_all(2,maxtor,max_parm), + & v1c_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & v1s_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & v2c_all(maxtermd_2,maxtermd_2,-maxtor:maxtor, + & -maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & v2s_all(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & b1_all(2,-maxtor:maxtor,max_parm), + & b2_all(2,-maxtor:maxtor,max_parm), + & cc_all(2,2,-maxtor:maxtor,max_parm), + & dd_all(2,2,-maxtor:maxtor,max_parm), + & ee_all(2,2,-maxtor:maxtor,max_parm), + & ctilde_all(2,2,-maxtor:maxtor,max_parm), + & dtilde_all(2,2,-maxtor:maxtor,max_parm), + & b1tilde_all(2,-maxtor:maxtor,max_parm), & app_all(2,2,max_parm),bpp_all(2,2,max_parm), & ael6_all(2,2,max_parm),ael3_all(2,2,max_parm), & aad_all(ntyp,2,max_parm),bad_all(ntyp,2,max_parm), @@ -51,10 +62,13 @@ & v1ss_all(max_parm),v2ss_all(max_parm),v3ss_all(max_parm), & v1sccor_all(maxterm_sccor,ntyp,ntyp,max_parm), & v2sccor_all(maxterm_sccor,ntyp,ntyp,max_parm) - integer nlob_all(ntyp1,max_parm),nlor_all(maxtor,maxtor,max_parm), - & nterm_all(maxtor,maxtor,max_parm), - & ntermd1_all(maxtor,maxtor,maxtor,max_parm), - & ntermd2_all(maxtor,maxtor,maxtor,max_parm), + integer nlob_all(ntyp1,max_parm), + & nlor_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & nterm_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & ntermd1_all(-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm), & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm), & ntheterm2_all(max_parm),ntheterm3_all(max_parm), diff --git a/source/wham/src-M/Makefile b/source/wham/src-M/Makefile index 11aac6c..24b3056 100644 --- a/source/wham/src-M/Makefile +++ b/source/wham/src-M/Makefile @@ -1,12 +1,12 @@ INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN = ../bin +BIN = ../../../bin CC = cc FC = ifort #OPT = -O3 -ip -w OPT = -g -CB FFLAGS = -c ${OPT} -I. -I./include_unres -I$(INSTALL_DIR)/include #FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a +LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf/libxdrf.a #LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib #CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI #CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV diff --git a/source/wham/src-M/cartder.f b/source/wham/src-M/cartder.f index ed14f18..693fd60 100644 --- a/source/wham/src-M/cartder.f +++ b/source/wham/src-M/cartder.f @@ -263,7 +263,7 @@ cd print '(3f8.3)',(dcdv(k,ind1),k=1,3) * Derivatives in alpha and omega: * do i=2,nres-1 - dsci=dsc(itype(i)) + dsci=dsc(iabs(itype(i))) alphi=alph(i) omegi=omeg(i) cd print *,'i=',i,' dsci=',dsci,' alphi=',alphi,' omegi=',omegi diff --git a/source/wham/src-M/cinfo.f b/source/wham/src-M/cinfo.f index ce14be5..d7b8d7d 100644 --- a/source/wham/src-M/cinfo.f +++ b/source/wham/src-M/cinfo.f @@ -1,22 +1,23 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 0 657 +C 0 0 678 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 657' - write(iout,*)'compiled Mon Feb 20 21:53:55 2012' + write(iout,*)'Version 0.0 build 678' + write(iout,*)'compiled Fri Aug 17 02:06:23 2012' write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.34.8-68.fc13.x86_64 ' - write(iout,*)'OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 ' + write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' + write(iout,*)'OS version:', + & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' write(iout,*)'flags:' write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'BIN = ../bin' + write(iout,*)'BIN = ../../../bin' write(iout,*)'CC = cc' write(iout,*)'FC = ifort' write(iout,*)'OPT = -g -CB' write(iout,*)'FFLAGS = -c ${OPT} -I. -I./include_unres -I$(IN...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...' write(iout,*)'CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DP...' write(iout,*)'objects = \\' write(iout,*)' wham_multparm.o \\' diff --git a/source/wham/src-M/contact.f b/source/wham/src-M/contact.f index 40ed61d..91de1d4 100644 --- a/source/wham/src-M/contact.f +++ b/source/wham/src-M/contact.f @@ -29,10 +29,10 @@ endif 110 format (a,'(',i3,')',9f8.3) do i=ist,ien-kkk - iti=itype(i) + iti=iabs(itype(i)) if (iti.le.0 .or. iti.gt.ntyp) cycle do j=i+kkk,ien - itj=itype(j) + itj=iabs(itype(j)) if (itj.le.0 .or. itj.gt.ntyp) cycle itypi=iti itypj=itj @@ -94,7 +94,7 @@ c & csc it2=itype(i2) write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)') & i,restyp(it1),i1,restyp(it2),i2,cscore(i), - & sc_cutoff(it1,it2),ddsc(i),ddla(i),ddlb(i), + & sc_cutoff(iabs(it1),iabs(it2)),ddsc(i),ddla(i),ddlb(i), & omt1(i),omt2(i),omt12(i) enddo endif diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F index 5ce2fff..b4de54c 100644 --- a/source/wham/src-M/enecalc1.F +++ b/source/wham/src-M/enecalc1.F @@ -201,6 +201,11 @@ c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev) & " the value read in: ",energia(0),eini," point", & iii+1,indstart(me1)+iii," T", & 1.0d0/(1.987D-3*beta_h(ib,ipar)) +c call intout + call pdbout(indstart(me1)+iii, + & 1.0d0/(1.987D-3*beta_h(ib,ipar)), + &energia(0),eini,0.0d0,0.0d0) + call enerprint(energia(0),fT) errmsg_count=errmsg_count+1 if (errmsg_count.gt.maxerrmsg_count) & write (iout,*) "Too many warning messages" @@ -738,7 +743,7 @@ c------------------------------------------------------------------------------ do j=nnt,nct itj=itype(j) if (itype(j).ne.10 .and.itype(j).ne.21 .and. - & (vbld(nres+j)-dsc(itj)).gt.2.0d0) then + & (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then if (iprint.gt.0) & write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j), & " for conformation",ii diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index fcc52c0..b389917 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -368,9 +368,9 @@ cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -383,7 +383,7 @@ C cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), cd & 'iend=',iend(i,iint) do j=istart(i,iint),iend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@ -541,9 +541,9 @@ c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -552,7 +552,7 @@ C Calculate SC interaction energy. C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@ -654,9 +654,9 @@ c else c endif ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -670,7 +670,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle dscj_inv=vbld_inv(j+nres) chi1=chi(itypi,itypj) @@ -792,9 +792,9 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -808,7 +808,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) @@ -942,9 +942,9 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -958,7 +958,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) @@ -2816,7 +2816,7 @@ c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) do iint=1,nscp_gr(i) do j=iscpstart(i,iint),iscpend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle C Uncomment following three lines for SC-p interactions c xj=c(1,nres+j)-xi @@ -2927,7 +2927,8 @@ C iii and jjj point to the residues for which the distance is assigned. endif C 24/11/03 AL: SS bridges handled separately because of introducing a specific C distance and angle dependent SS bond potential. - if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then + if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. + & iabs(itype(jjj)).eq.1) then call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij else @@ -2987,7 +2988,7 @@ C include 'COMMON.VAR' include 'COMMON.IOUNITS' double precision erij(3),dcosom1(3),dcosom2(3),gg(3) - itypi=itype(i) + itypi=iabs(itype(i)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -2995,7 +2996,7 @@ C dyi=dc_norm(2,nres+i) dzi=dc_norm(3,nres+i) dsci_inv=dsc_inv(itypi) - itypj=itype(j) + itypj=iabs(itype(j)) dscj_inv=dsc_inv(itypj) xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@ -3073,6 +3074,7 @@ c logical energy_dec /.false./ double precision u(3),ud(3) estr=0.0d0 + estr1=0.0d0 write (iout,*) "distchainmax",distchainmax do i=nnt+1,nct if (itype(i-1).eq.21 .or. itype(i).eq.21) then @@ -3094,12 +3096,12 @@ c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff endif enddo - estr=0.5d0*AKP*estr + estr=0.5d0*AKP*estr+estr1 c c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included c do i=nnt,nct - iti=itype(i) + iti=iabs(itype(i)) if (iti.ne.10 .and. iti.ne.21) then nbi=nbondterm(iti) if (nbi.eq.1) then @@ -3180,6 +3182,19 @@ c write (iout,*) ithet_start,ithet_end C Zero the energy function and its derivative at 0 or pi. call splinthet(theta(i),0.5d0*delta,ss,ssd) it=itype(i-1) + ichir1=isign(1,itype(i-2)) + ichir2=isign(1,itype(i)) + if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1)) + if (itype(i).eq.10) ichir2=isign(1,itype(i-1)) + if (itype(i-1).eq.10) then + itype1=isign(10,itype(i-2)) + ichir11=isign(1,itype(i-2)) + ichir12=isign(1,itype(i-2)) + itype2=isign(10,itype(i)) + ichir21=isign(1,itype(i)) + ichir22=isign(1,itype(i)) + endif + if (i.gt.3 .and. itype(i-2).ne.21) then #ifdef OSF phii=phi(i) @@ -3217,8 +3232,12 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2). C In following comments this theta will be referred to as t_c. thet_pred_mean=0.0d0 do k=1,2 - athetk=athet(k,it) - bthetk=bthet(k,it) + athetk=athet(k,it,ichir1,ichir2) + bthetk=bthet(k,it,ichir1,ichir2) + if (it.eq.10) then + athetk=athet(k,itype1,ichir11,ichir12) + bthetk=bthet(k,itype2,ichir21,ichir22) + endif thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k) enddo c write (iout,*) "thet_pred_mean",thet_pred_mean @@ -3226,8 +3245,16 @@ c write (iout,*) "thet_pred_mean",thet_pred_mean thet_pred_mean=thet_pred_mean*ss+a0thet(it) c write (iout,*) "thet_pred_mean",thet_pred_mean C Derivatives of the "mean" values in gamma1 and gamma2. - dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss - dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss + dthetg1=(-athet(1,it,ichir1,ichir2)*y(2) + &+athet(2,it,ichir1,ichir2)*y(1))*ss + dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2) + & +bthet(2,it,ichir1,ichir2)*z(1))*ss + if (it.eq.10) then + dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2) + &+athet(2,itype1,ichir11,ichir12)*y(1))*ss + dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2) + & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss + endif if (theta(i).gt.pi-delta) then call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0, & E_tc0) @@ -3403,7 +3430,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) dephii=0.0d0 dephii1=0.0d0 theti2=0.5d0*theta(i) - ityp2=ithetyp(itype(i-1)) + ityp2=ithetyp(iabs(itype(i-1))) do k=1,nntheterm coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) @@ -3415,7 +3442,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) #else phii=phi(i) #endif - ityp1=ithetyp(itype(i-2)) + ityp1=ithetyp(iabs(itype(i-2))) do k=1,nsingle cosph1(k)=dcos(k*phii) sinph1(k)=dsin(k*phii) @@ -3436,7 +3463,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) #else phii1=phi(i+1) #endif - ityp3=ithetyp(itype(i)) + ityp3=ithetyp(iabs(itype(i))) do k=1,nsingle cosph2(k)=dcos(k*phii1) sinph2(k)=dsin(k*phii1) @@ -3591,7 +3618,7 @@ c write (iout,'(a)') 'ESC' it=itype(i) if (it.eq.21) cycle if (it.eq.10) goto 1 - nlobit=nlob(it) + nlobit=nlob(iabs(it)) c print *,'i=',i,' it=',it,' nlobit=',nlobit c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad theti=theta(i+1)-pipol @@ -3746,7 +3773,7 @@ C Compute the contribution to SC energy and derivatives do iii=-1,1 do j=1,nlobit - expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin) + expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin) cd print *,'j=',j,' expfac=',expfac escloc_i=escloc_i+expfac do k=1,3 @@ -3827,7 +3854,7 @@ C Compute the contribution to SC energy and derivatives dersc12=0.0d0 do j=1,nlobit - expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin) + expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin) escloc_i=escloc_i+expfac do k=1,2 dersc(k)=dersc(k)+Ax(k,j)*expfac @@ -4361,14 +4388,19 @@ c lprn=.true. if (itype(i-2).eq.21 .or. itype(i-1).eq.21 & .or. itype(i).eq.21) cycle if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215 + if (iabs(itype(i)).eq.20) then + iblock=2 + else + iblock=1 + endif itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) phii=phi(i) gloci=0.0D0 C Regular cosine and sine terms - do j=1,nterm(itori,itori1) - v1ij=v1(j,itori,itori1) - v2ij=v2(j,itori,itori1) + do j=1,nterm(itori,itori1,iblock) + v1ij=v1(j,itori,itori1,iblock) + v2ij=v2(j,itori,itori1,iblock) cosphi=dcos(j*phii) sinphi=dsin(j*phii) etors=etors+v1ij*cosphi+v2ij*sinphi @@ -4381,22 +4413,24 @@ C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1 C cosphi=dcos(0.5d0*phii) sinphi=dsin(0.5d0*phii) - do j=1,nlor(itori,itori1) + do j=1,nlor(itori,itori1,iblock) vl1ij=vlor1(j,itori,itori1) vl2ij=vlor2(j,itori,itori1) vl3ij=vlor3(j,itori,itori1) pom=vl2ij*cosphi+vl3ij*sinphi pom1=1.0d0/(pom*pom+1.0d0) etors=etors+vl1ij*pom1 +c if (energy_dec) etors_ii=etors_ii+ +c & vl1ij*pom1 pom=-pom*pom1*pom1 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom enddo C Subtract the constant term - etors=etors-v0(itori,itori1) + etors=etors-v0(itori,itori1,iblock) if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6) + & (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6) gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) 1215 continue @@ -4463,12 +4497,14 @@ c lprn=.true. phii1=phi(i+1) gloci1=0.0D0 gloci2=0.0D0 + iblock=1 + if (iabs(itype(i+1)).eq.20) iblock=2 C Regular cosine and sine terms - do j=1,ntermd_1(itori,itori1,itori2) - v1cij=v1c(1,j,itori,itori1,itori2) - v1sij=v1s(1,j,itori,itori1,itori2) - v2cij=v1c(2,j,itori,itori1,itori2) - v2sij=v1s(2,j,itori,itori1,itori2) + do j=1,ntermd_1(itori,itori1,itori2,iblock) + v1cij=v1c(1,j,itori,itori1,itori2,iblock) + v1sij=v1s(1,j,itori,itori1,itori2,iblock) + v2cij=v1c(2,j,itori,itori1,itori2,iblock) + v2sij=v1s(2,j,itori,itori1,itori2,iblock) cosphi1=dcos(j*phii) sinphi1=dsin(j*phii) cosphi2=dcos(j*phii1) @@ -4478,12 +4514,12 @@ C Regular cosine and sine terms gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1) gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2) enddo - do k=2,ntermd_2(itori,itori1,itori2) + do k=2,ntermd_2(itori,itori1,itori2,iblock) do l=1,k-1 - v1cdij = v2c(k,l,itori,itori1,itori2) - v2cdij = v2c(l,k,itori,itori1,itori2) - v1sdij = v2s(k,l,itori,itori1,itori2) - v2sdij = v2s(l,k,itori,itori1,itori2) + v1cdij = v2c(k,l,itori,itori1,itori2,iblock) + v2cdij = v2c(l,k,itori,itori1,itori2,iblock) + v1sdij = v2s(k,l,itori,itori1,itori2,iblock) + v2sdij = v2s(l,k,itori,itori1,itori2,iblock) cosphi1p2=dcos(l*phii+(k-l)*phii1) cosphi1m2=dcos(l*phii-(k-l)*phii1) sinphi1p2=dsin(l*phii+(k-l)*phii1) @@ -4493,7 +4529,7 @@ C Regular cosine and sine terms gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2) gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2 - & -v1cdij*sinphi1p2+v2cdij*sinphi1m2) + & -v1cdij*sinphi1p2+v2cdij*sinphi1m2) enddo enddo gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1 @@ -4535,8 +4571,8 @@ c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor do i=iphi_start,iphi_end if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle esccor_ii=0.0D0 - itori=itype(i-2) - itori1=itype(i-1) + itori=iabs(itype(i-2)) + itori1=iabs(itype(i-1)) phii=phi(i) gloci=0.0D0 do j=1,nterm_sccor diff --git a/source/wham/src-M/include_unres/COMMON.LOCAL b/source/wham/src-M/include_unres/COMMON.LOCAL index 1d0f3aa..6f6c702 100644 --- a/source/wham/src-M/include_unres/COMMON.LOCAL +++ b/source/wham/src-M/include_unres/COMMON.LOCAL @@ -1,12 +1,16 @@ double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0, - & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2, - & vbl_cis,vbl0,vbld_inv - integer nlob,loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end + & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0 + integer nlob C Parameters of the virtual-bond-angle probability distribution - common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp), - & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp), - & sigc0(ntyp) + common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1), + & bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp), + & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp), + & sigc0(-ntyp:ntyp) +C Parameters of the side-chain probability distribution + common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), + & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp), + &d sc0(ntyp1), + & nlob(ntyp1) C Parameters of ab initio-derived potential of virtual-bond-angle bending integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, & ithetyp(ntyp1),nntheterm @@ -24,13 +28,18 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending & ffthet, & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, & ndouble,nntheterm -C Parameters of the side-chain probability distribution - common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), - & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1), - & nlob(ntyp1) C Virtual-bond lenghts + double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv + integer loc_start,loc_end,ithet_start,ithet_end,iphi_start, + & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end, + & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end, + & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start, + & iint_end,iphi1_start,iphi1_end common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0 common /indices/ loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end + & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end, + & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end, + & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start, + & iint_end,iphi1_start,iphi1_end C Inverses of the actual virtual bond lengths common /invlen/ vbld_inv(maxres2) diff --git a/source/wham/src-M/include_unres/COMMON.NAMES b/source/wham/src-M/include_unres/COMMON.NAMES index a266339..7beefb7 100644 --- a/source/wham/src-M/include_unres/COMMON.NAMES +++ b/source/wham/src-M/include_unres/COMMON.NAMES @@ -1,6 +1,7 @@ character*3 restyp character*1 onelet - common /names/ restyp(ntyp+1),onelet(ntyp+1) + common /names/ restyp(-ntyp1:ntyp1), + & onelet(-ntyp1:ntyp1) character*10 ename,wname integer nprint_ene,print_order common /namterm/ ename(max_ene),wname(max_ene),nprint_ene, diff --git a/source/wham/src-M/include_unres/COMMON.TORSION b/source/wham/src-M/include_unres/COMMON.TORSION index 55cc7f4..71b0f1f 100644 --- a/source/wham/src-M/include_unres/COMMON.TORSION +++ b/source/wham/src-M/include_unres/COMMON.TORSION @@ -1,25 +1,35 @@ C Torsional constants of the rotation about virtual-bond dihedral angles double precision v1,v2,vlor1,vlor2,vlor3,v0 integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), - & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), + common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2), + & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), + & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), + & vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor), & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor), - & nlor(maxtor,maxtor),nterm_old + & itortyp(-ntyp:ntyp),ntortyp, + & nterm(-maxtor:maxtor,-maxtor:maxtor,2), + & nlor(-maxtor:maxtor,-maxtor:maxtor,2) + & ,nterm_old C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 - common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor), - & v1s(2,maxtermd_1,maxtor,maxtor,maxtor), - & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor) + common /torsiond/ + &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), + &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), + &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2), + &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2), + & ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), + & ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2) C 9/18/99 - added Fourier coeffficients of the expansion of local energy C surface - double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde + double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde integer nloctyp - common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor), - & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor), - & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp + common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor) + & ,cc(2,2,-maxtor:maxtor), + & dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor), + & ctilde(2,2,-maxtor:maxtor), + & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp double precision b - common /fourier1/ b(13,maxtor) + common /fourier1/ b(13,0:maxtor) diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F index 710496d..175e7a4 100644 --- a/source/wham/src-M/initialize_p.F +++ b/source/wham/src-M/initialize_p.F @@ -104,9 +104,13 @@ C sigii(i)=0.0D0 rr0(i)=0.0D0 a0thet(i)=0.0D0 - do j=1,2 - athet(j,i)=0.0D0 - bthet(j,i)=0.0D0 + do j=1,2 + do ichir1=-1,1 + do ichir2=-1,1 + athet(j,i,ichir1,ichir2)=0.0D0 + bthet(j,i,ichir1,ichir2)=0.0D0 + enddo + enddo enddo do j=0,3 polthet(j,i)=0.0D0 @@ -132,15 +136,37 @@ C enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 - do i=1,maxtor - itortyp(i)=0 - do j=1,maxtor - do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 + do i=-maxtor,maxtor + itortyp(i)=0 + do iblock=1,2 + do j=-maxtor,maxtor + do k=1,maxterm + v1(k,j,i,iblock)=0.0D0 + v2(k,j,i,iblock)=0.0D0 enddo enddo + enddo enddo + do iblock=1,2 + do i=-maxtor,maxtor + do j=-maxtor,maxtor + do k=-maxtor,maxtor + do l=1,maxtermd_1 + v1c(1,l,i,j,k,iblock)=0.0D0 + v1s(1,l,i,j,k,iblock)=0.0D0 + v1c(2,l,i,j,k,iblock)=0.0D0 + v1s(2,l,i,j,k,iblock)=0.0D0 + enddo !l + do l=1,maxtermd_2 + do m=1,maxtermd_2 + v2c(m,l,i,j,k,iblock)=0.0D0 + v2s(m,l,i,j,k,iblock)=0.0D0 + enddo !m + enddo !l + enddo !k + enddo !j + enddo !i + enddo !iblock do i=1,maxres itype(i)=0 itel(i)=0 @@ -219,9 +245,13 @@ c------------------------------------------------------------------------- include 'COMMON.WEIGHTS' include 'COMMON.FFIELD' data restyp / + &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH', + &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER', &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ data onelet / + &'z','p','k','r','h','d','e','n','q','s','t','g', + &'a','y','w','v','l','i','f','m','c','x', &'C','M','F','I','L','V','W','Y','A','G','T', &'S','Q','N','E','D','H','R','K','P','X'/ data potname /'LJ','LJK','BP','GB','GBV'/ diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index ee048d8..bae0f09 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -23,6 +23,7 @@ C include 'COMMON.FREE' character*1 t1,t2,t3 character*1 onelett(4) /"G","A","P","D"/ + character*1 toronelet(-2:2) /"p","a","G","A","P"/ logical lprint dimension blower(3,3,maxlob) character*800 controlcard @@ -193,11 +194,46 @@ C Read the parameters of the probability distribution/energy expression C of the virtual-bond valence angles theta C do i=1,ntyp - read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2) + read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) read (ithep,*) (polthet(j,i),j=0,3) - read (ithep,*) (gthet(j,i),j=1,3) - read (ithep,*) theta0(i),sig0(i),sigc0(i) - sigc0(i)=sigc0(i)**2 + read (ithep,*) (gthet(j,i),j=1,3) + read (ithep,*) theta0(i),sig0(i),sigc0(i) + sigc0(i)=sigc0(i)**2 + enddo + do i=1,ntyp + athet(1,i,1,-1)=athet(1,i,1,1) + athet(2,i,1,-1)=athet(2,i,1,1) + bthet(1,i,1,-1)=-bthet(1,i,1,1) + bthet(2,i,1,-1)=-bthet(2,i,1,1) + athet(1,i,-1,1)=-athet(1,i,1,1) + athet(2,i,-1,1)=-athet(2,i,1,1) + bthet(1,i,-1,1)=bthet(1,i,1,1) + bthet(2,i,-1,1)=bthet(2,i,1,1) + enddo + do i=-ntyp,-1 + a0thet(i)=a0thet(-i) + athet(1,i,-1,-1)=athet(1,-i,1,1) + athet(2,i,-1,-1)=-athet(2,-i,1,1) + bthet(1,i,-1,-1)=bthet(1,-i,1,1) + bthet(2,i,-1,-1)=-bthet(2,-i,1,1) + athet(1,i,-1,1)=athet(1,-i,1,1) + athet(2,i,-1,1)=-athet(2,-i,1,1) + bthet(1,i,-1,1)=-bthet(1,-i,1,1) + bthet(2,i,-1,1)=bthet(2,-i,1,1) + athet(1,i,1,-1)=-athet(1,-i,1,1) + athet(2,i,1,-1)=athet(2,-i,1,1) + bthet(1,i,1,-1)=bthet(1,-i,1,1) + bthet(2,i,1,-1)=-bthet(2,-i,1,1) + theta0(i)=theta0(-i) + sig0(i)=sig0(-i) + sigc0(i)=sigc0(-i) + do j=0,3 + polthet(j,i)=polthet(j,-i) + enddo + do j=1,3 + gthet(j,i)=gthet(j,-i) + enddo enddo close (ithep) if (lprint) then @@ -234,7 +270,8 @@ c enddo & ' b1*10^1 ',' b2*10^1 ' do i=1,ntyp write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i), - & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2) + & a0thet(i),(100*athet(j,i,1,1),j=1,2), + & (10*bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -371,6 +408,7 @@ C Read the parameters of the probability distribution/energy expression C of the side chains. C do i=1,ntyp +cc write (iout,*) "tu dochodze",i read (irotam,'(3x,i3,f8.3)') nlob(i),dsc(i) if (i.eq.10) then dsc_inv(i)=0.0D0 @@ -387,10 +425,17 @@ C enddo bsc(1,i)=0.0D0 read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3) + censc(1,1,-i)=censc(1,1,i) + censc(2,1,-i)=censc(2,1,i) + censc(3,1,-i)=-censc(3,1,i) do j=2,nlob(i) read (irotam,*) bsc(j,i) read (irotam,*) (censc(k,j,i),k=1,3), & ((blower(k,l,j),l=1,k),k=1,3) + censc(1,j,-i)=censc(1,j,i) + censc(2,j,-i)=censc(2,j,i) + censc(3,j,-i)=-censc(3,j,i) +C BSC is amplitude of Gaussian enddo do j=1,nlob(i) do k=1,3 @@ -401,6 +446,14 @@ C enddo gaussc(k,l,j,i)=akl gaussc(l,k,j,i)=akl + if (((k.eq.3).and.(l.ne.3)) + & .or.((l.eq.3).and.(k.ne.3))) then + gaussc(k,l,j,-i)=-akl + gaussc(l,k,j,-i)=-akl + else + gaussc(k,l,j,-i)=akl + gaussc(l,k,j,-i)=akl + endif enddo enddo enddo @@ -490,36 +543,51 @@ C read (itorp,*) ntortyp read (itorp,*) (itortyp(i),i=1,ntyp) write (iout,*) 'ntortyp',ntortyp - do i=1,ntortyp - do j=1,ntortyp - read (itorp,*) nterm(i,j),nlor(i,j) + do iblock=1,2 + do i=-ntyp,-1 + itortyp(i)=-itortyp(-i) + enddo +c write (iout,*) 'ntortyp',ntortyp + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + read (itorp,*) nterm(i,j,iblock), + & nlor(i,j,iblock) + nterm(-i,-j,iblock)=nterm(i,j,iblock) + nlor(-i,-j,iblock)=nlor(i,j,iblock) v0ij=0.0d0 si=-1.0d0 - do k=1,nterm(i,j) - read (itorp,*) kk,v1(k,i,j),v2(k,i,j) - v0ij=v0ij+si*v1(k,i,j) + do k=1,nterm(i,j,iblock) + read (itorp,*) kk,v1(k,i,j,iblock), + & v2(k,i,j,iblock) + v1(k,-i,-j,iblock)=v1(k,i,j,iblock) + v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) + v0ij=v0ij+si*v1(k,i,j,iblock) si=-si - enddo - do k=1,nlor(i,j) - read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) + enddo + do k=1,nlor(i,j,iblock) + read (itorp,*) kk,vlor1(k,i,j), + & vlor2(k,i,j),vlor3(k,i,j) v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2) enddo - v0(i,j)=v0ij + v0(i,j,iblock)=v0ij + v0(-i,-j,iblock)=v0ij enddo enddo + enddo close (itorp) if (lprint) then - write (iout,'(/a/)') 'Torsional constants:' - do i=1,ntortyp - do j=1,ntortyp + write (iout,'(/a/)') 'Torsional constants:' + do i=1,ntortyp + do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' - do k=1,nterm(i,j) - write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j) + do k=1,nterm(i,j,iblock) + write (iout,'(2(1pe15.5))') v1(k,i,j,iblock), + & v2(k,i,j,iblock) enddo write (iout,*) 'Lorenz constants' - do k=1,nlor(i,j) - write (iout,'(3(1pe15.5))') + do k=1,nlor(i,j,iblock) + write (iout,'(3(1pe15.5))') & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) enddo enddo @@ -528,58 +596,98 @@ C C C 6/23/01 Read parameters for double torsionals C - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp + do iblock=1,2 + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 read (itordp,'(3a1)') t1,t2,t3 - if (t1.ne.onelett(i) .or. t2.ne.onelett(j) - & .or. t3.ne.onelett(k)) then +c write (iout,*) "OK onelett", +c & i,j,k,t1,t2,t3 + + if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) + & .or. t3.ne.toronelet(k)) then write (iout,*) "Error in double torsional parameter file", & i,j,k,t1,t2,t3 +#ifdef MPI + call MPI_Finalize(Ierror) +#endif stop "Error in double torsional parameter file" endif - read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k) - read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k), - & v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k)) - enddo - enddo - enddo + read (itordp,*) ntermd_1(i,j,k,iblock), + & ntermd_2(i,j,k,iblock) + ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock) + ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock) + read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) +C Martix of D parameters for one dimesional foureir series + do l=1,ntermd_1(i,j,k,iblock) + v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock) + v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock) + v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock) + v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock) +c write(iout,*) "whcodze" , +c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock) + enddo + read (itordp,*) ((v2c(l,m,i,j,k,iblock), + & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock), + & v2s(m,l,i,j,k,iblock), + & m=1,l-1),l=1,ntermd_2(i,j,k,iblock)) +C Martix of D parameters for two dimesional fourier series + do l=1,ntermd_2(i,j,k,iblock) + do m=1,l-1 + v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock) + v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock) + v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock) + v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock) + enddo!m + enddo!l + enddo!k + enddo!j + enddo!i + enddo!iblock if (lprint) then - write (iout,*) + write (iout,*) write (iout,*) 'Constants for double torsionals' - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp + do iblock=1,2 + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k, - & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k) + & ' nsingle',ntermd_1(i,j,k,iblock), + & ' ndouble',ntermd_2(i,j,k,iblock) write (iout,*) write (iout,*) 'Single angles:' - do l=1,ntermd_1(i,j,k) - write (iout,'(i5,2f10.5,5x,2f10.5)') l, - & v1c(1,l,i,j,k),v1s(1,l,i,j,k), - & v1c(2,l,i,j,k),v1s(2,l,i,j,k) + do l=1,ntermd_1(i,j,k,iblock) + write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l, + & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock), + & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock), + & v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock) enddo write (iout,*) write (iout,*) 'Pairs of angles:' - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) - write (iout,'(i5,20f10.5)') - & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k)) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) + do l=1,ntermd_2(i,j,k,iblock) + write (iout,'(i5,20f10.5)') + & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) - write (iout,'(i5,20f10.5)') - & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k)) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) + do l=1,ntermd_2(i,j,k,iblock) + write (iout,'(i5,20f10.5)') + & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)), + & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) enddo enddo enddo + enddo endif #endif C @@ -613,7 +721,7 @@ C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local C interaction energy of the Gly, Ala, and Pro prototypes. C read (ifourier,*) nloctyp - do i=1,nloctyp + do i=0,nloctyp-1 read (ifourier,*) read (ifourier,*) (b(ii,i),ii=1,13) if (lprint) then @@ -622,30 +730,88 @@ C endif B1(1,i) = b(3,i) B1(2,i) = b(5,i) + B1(1,-i) = b(3,i) + B1(2,-i) = -b(5,i) +c b1(1,i)=0.0d0 +c b1(2,i)=0.0d0 B1tilde(1,i) = b(3,i) - B1tilde(2,i) =-b(5,i) + B1tilde(2,i) =-b(5,i) + B1tilde(1,-i) =-b(3,i) + B1tilde(2,-i) =b(5,i) +c b1tilde(1,i)=0.0d0 +c b1tilde(2,i)=0.0d0 B2(1,i) = b(2,i) B2(2,i) = b(4,i) + B2(1,-i) =b(2,i) + B2(2,-i) =-b(4,i) + +c b2(1,i)=0.0d0 +c b2(2,i)=0.0d0 CC(1,1,i)= b(7,i) CC(2,2,i)=-b(7,i) CC(2,1,i)= b(9,i) CC(1,2,i)= b(9,i) + CC(1,1,-i)= b(7,i) + CC(2,2,-i)=-b(7,i) + CC(2,1,-i)=-b(9,i) + CC(1,2,-i)=-b(9,i) +c CC(1,1,i)=0.0d0 +c CC(2,2,i)=0.0d0 +c CC(2,1,i)=0.0d0 +c CC(1,2,i)=0.0d0 Ctilde(1,1,i)=b(7,i) Ctilde(1,2,i)=b(9,i) Ctilde(2,1,i)=-b(9,i) Ctilde(2,2,i)=b(7,i) + Ctilde(1,1,-i)=b(7,i) + Ctilde(1,2,-i)=-b(9,i) + Ctilde(2,1,-i)=b(9,i) + Ctilde(2,2,-i)=b(7,i) + +c Ctilde(1,1,i)=0.0d0 +c Ctilde(1,2,i)=0.0d0 +c Ctilde(2,1,i)=0.0d0 +c Ctilde(2,2,i)=0.0d0 DD(1,1,i)= b(6,i) DD(2,2,i)=-b(6,i) DD(2,1,i)= b(8,i) DD(1,2,i)= b(8,i) + DD(1,1,-i)= b(6,i) + DD(2,2,-i)=-b(6,i) + DD(2,1,-i)=-b(8,i) + DD(1,2,-i)=-b(8,i) +c DD(1,1,i)=0.0d0 +c DD(2,2,i)=0.0d0 +c DD(2,1,i)=0.0d0 +c DD(1,2,i)=0.0d0 Dtilde(1,1,i)=b(6,i) Dtilde(1,2,i)=b(8,i) Dtilde(2,1,i)=-b(8,i) Dtilde(2,2,i)=b(6,i) + Dtilde(1,1,-i)=b(6,i) + Dtilde(1,2,-i)=-b(8,i) + Dtilde(2,1,-i)=b(8,i) + Dtilde(2,2,-i)=b(6,i) + +c Dtilde(1,1,i)=0.0d0 +c Dtilde(1,2,i)=0.0d0 +c Dtilde(2,1,i)=0.0d0 +c Dtilde(2,2,i)=0.0d0 EE(1,1,i)= b(10,i)+b(11,i) EE(2,2,i)=-b(10,i)+b(11,i) EE(2,1,i)= b(12,i)-b(13,i) EE(1,2,i)= b(12,i)+b(13,i) + EE(1,1,-i)= b(10,i)+b(11,i) + EE(2,2,-i)=-b(10,i)+b(11,i) + EE(2,1,-i)=-b(12,i)+b(13,i) + EE(1,2,-i)=-b(12,i)-b(13,i) + +c ee(1,1,i)=1.0d0 +c ee(2,2,i)=1.0d0 +c ee(2,1,i)=0.0d0 +c ee(1,2,i)=0.0d0 +c ee(2,1,i)=ee(1,2,i) + enddo if (lprint) then do i=1,nloctyp diff --git a/source/wham/src-M/rescode.f b/source/wham/src-M/rescode.f index b516fed..dbbb459 100644 --- a/source/wham/src-M/rescode.f +++ b/source/wham/src-M/rescode.f @@ -7,7 +7,7 @@ if (itype.eq.0) then - do i=1,ntyp1 + do i=-ntyp1,ntyp1 if (ucase(nam).eq.restyp(i)) then rescode=i return @@ -16,7 +16,7 @@ else - do i=1,ntyp1 + do i=-ntyp1,ntyp1 if (nam(1:1).eq.onelet(i)) then rescode=i return diff --git a/source/wham/src-M/store_parm.F b/source/wham/src-M/store_parm.F index 0727c01..461a013 100644 --- a/source/wham/src-M/store_parm.F +++ b/source/wham/src-M/store_parm.F @@ -19,7 +19,7 @@ C include 'COMMON.SCROT' include 'COMMON.SCCOR' include 'COMMON.ALLPARM' - integer i,j,k,l,m,mm,iparm + integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii c Store weights ww_all(1,iparm)=wsc @@ -53,11 +53,15 @@ c Store bond parameters enddo c Store bond angle parameters #ifdef CRYST_THETA - do i=1,ntyp + do i=-ntyp,ntyp a0thet_all(i,iparm)=a0thet(i) + do ichir1=-1,1 + do ichir2=-1,1 do j=1,2 - athet_all(j,i,iparm)=athet(j,i) - bthet_all(j,i,iparm)=bthet(j,i) + athet_all(j,i,ichir1,ichir2,iparm)=athet(j,i,ichir1,ichir2) + bthet_all(j,i,ichir1,ichir2,iparm)=bthet(j,i,ichir1,ichir2) + enddo + enddo enddo do j=0,3 polthet_all(j,i,iparm)=polthet(j,i) @@ -109,10 +113,13 @@ c Store bond angle parameters #endif #ifdef CRYST_SC c Store the sidechain rotamer parameters - do i=1,ntyp - nlob_all(i,iparm)=nlob(i) - do j=1,nlob(i) - bsc_all(j,i,iparm)=bsc(j,i) + do i=-ntyp,ntyp + iii=iabs(i) +cc write (iout,*) i,"storeparm1" + if (i.eq.0) cycle + nlob_all(iii,iparm)=nlob(iii) + do j=1,nlob(iii) + bsc_all(j,iii,iparm)=bsc(j,iii) do k=1,3 censc_all(k,j,i,iparm)=censc(k,j,i) enddo @@ -131,44 +138,48 @@ c Store the sidechain rotamer parameters enddo #endif c Store the torsional parameters - do i=1,ntortyp - do j=1,ntortyp - v0_all(i,j,iparm)=v0(i,j) - nterm_all(i,j,iparm)=nterm(i,j) - nlor_all(i,j,iparm)=nlor(i,j) - do k=1,nterm(i,j) - v1_all(k,i,j,iparm)=v1(k,i,j) - v2_all(k,i,j,iparm)=v2(i,i,j) + do iblock=1,2 + do i=-ntortyp+1,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + v0_all(i,j,iblock,iparm)=v0(i,j,iblock) + nterm_all(i,j,iblock,iparm)=nterm(i,j,iblock) + nlor_all(i,j,iblock,iparm)=nlor(i,j,iblock) + do k=1,nterm(i,j,iblock) + v1_all(k,i,j,iblock,iparm)=v1(k,i,j,iblock) + v2_all(k,i,j,iblock,iparm)=v2(k,i,j,iblock) enddo - do k=1,nlor(i,j) + do k=1,nlor(i,j,iblock) vlor1_all(k,i,j,iparm)=vlor1(k,i,j) vlor2_all(k,i,j,iparm)=vlor2(k,i,j) vlor3_all(k,i,j,iparm)=vlor3(k,i,j) enddo enddo + enddo enddo c Store the double torsional parameters - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp - ntermd1_all(i,j,k,iparm)=ntermd_1(i,j,k) - ntermd2_all(i,j,k,iparm)=ntermd_2(i,j,k) - do l=1,ntermd_1(i,j,k) - v1c_all(1,l,i,j,k,iparm)=v1c(1,l,i,j,k) - v1c_all(2,l,i,j,k,iparm)=v1c(2,l,i,j,k) - v2c_all(1,l,i,j,k,iparm)=v2c(1,l,i,j,k) - v2c_all(2,l,i,j,k,iparm)=v2c(2,l,i,j,k) + do iblock=1,2 + do i=-ntortyp+1,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 + ntermd1_all(i,j,k,iblock,iparm)=ntermd_1(i,j,k,iblock) + ntermd2_all(i,j,k,iblock,iparm)=ntermd_2(i,j,k,iblock) + do l=1,ntermd_1(i,j,k,iblock) + v1c_all(1,l,i,j,k,iblock,iparm)=v1c(1,l,i,j,k,iblock) + v1c_all(2,l,i,j,k,iblock,iparm)=v1c(2,l,i,j,k,iblock) + v2c_all(1,l,i,j,k,iblock,iparm)=v2c(1,l,i,j,k,iblock) + v2c_all(2,l,i,j,k,iblock,iparm)=v2c(2,l,i,j,k,iblock) enddo - do l=1,ntermd_2(i,j,k) - do m=1,ntermd_2(i,j,k) - v2s_all(l,m,i,j,k,iparm)=v2s(l,m,i,j,k) + do l=1,ntermd_2(i,j,k,iblock) + do m=1,ntermd_2(i,j,k,iblock) + v2s_all(l,m,i,j,k,iblock,iparm)=v2s(l,m,i,j,k,iblock) enddo enddo enddo enddo enddo + enddo c Store parameters of the cumulants - do i=1,nloctyp + do i=-nloctyp,nloctyp do j=1,2 b1_all(j,i,iparm)=b1(j,i) b1tilde_all(j,i,iparm)=b1tilde(j,i) @@ -259,7 +270,7 @@ C include 'COMMON.SCROT' include 'COMMON.SCCOR' include 'COMMON.ALLPARM' - integer i,j,k,l,m,mm,iparm + integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii c Restore weights wsc=ww_all(1,iparm) @@ -293,11 +304,15 @@ c Restore bond parameters enddo c Restore bond angle parameters #ifdef CRYST_THETA - do i=1,ntyp + do i=-ntyp,ntyp a0thet(i)=a0thet_all(i,iparm) + do ichir1=-1,1 + do ichir2=-1,1 do j=1,2 - athet(j,i)=athet_all(j,i,iparm) - bthet(j,i)=bthet_all(j,i,iparm) + athet(j,i,ichir1,ichir2)=athet_all(j,i,ichir1,ichir2,iparm) + bthet(j,i,ichir1,ichir2)=bthet_all(j,i,ichir1,ichir2,iparm) + enddo + enddo enddo do j=0,3 polthet(j,i)=polthet_all(j,i,iparm) @@ -349,10 +364,12 @@ c Restore bond angle parameters #endif c Restore the sidechain rotamer parameters #ifdef CRYST_SC - do i=1,ntyp - nlob(i)=nlob_all(i,iparm) - do j=1,nlob(i) - bsc(j,i)=bsc_all(j,i,iparm) + do i=-ntyp,ntyp + if (i.eq.0) cycle + iii=iabs(i) + nlob(iii)=nlob_all(iii,iparm) + do j=1,nlob(iii) + bsc(j,iii)=bsc_all(j,iii,iparm) do k=1,3 censc(k,j,i)=censc_all(k,j,i,iparm) enddo @@ -371,44 +388,48 @@ c Restore the sidechain rotamer parameters enddo #endif c Restore the torsional parameters - do i=1,ntortyp - do j=1,ntortyp - v0(i,j)=v0_all(i,j,iparm) - nterm(i,j)=nterm_all(i,j,iparm) - nlor(i,j)=nlor_all(i,j,iparm) - do k=1,nterm(i,j) - v1(k,i,j)=v1_all(k,i,j,iparm) - v2(i,i,j)=v2_all(k,i,j,iparm) + do iblock=1,2 + do i=-ntortyp+1,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + v0(i,j,iblock)=v0_all(i,j,iblock,iparm) + nterm(i,j,iblock)=nterm_all(i,j,iblock,iparm) + nlor(i,j,iblock)=nlor_all(i,j,iblock,iparm) + do k=1,nterm(i,j,iblock) + v1(k,i,j,iblock)=v1_all(k,i,j,iblock,iparm) + v2(k,i,j,iblock)=v2_all(k,i,j,iblock,iparm) enddo - do k=1,nlor(i,j) + do k=1,nlor(i,j,iblock) vlor1(k,i,j)=vlor1_all(k,i,j,iparm) vlor2(k,i,j)=vlor2_all(k,i,j,iparm) vlor3(k,i,j)=vlor3_all(k,i,j,iparm) enddo enddo enddo + enddo c Restore the double torsional parameters - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp - ntermd_1(i,j,k)=ntermd1_all(i,j,k,iparm) - ntermd_2(i,j,k)=ntermd2_all(i,j,k,iparm) - do l=1,ntermd_1(i,j,k) - v1c(1,l,i,j,k)=v1c_all(1,l,i,j,k,iparm) - v1c(2,l,i,j,k)=v1c_all(2,l,i,j,k,iparm) - v2c(1,l,i,j,k)=v2c_all(1,l,i,j,k,iparm) - v2c(2,l,i,j,k)=v2c_all(2,l,i,j,k,iparm) + do iblock=1,2 + do i=-ntortyp+1,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 + ntermd_1(i,j,k,iblock)=ntermd1_all(i,j,k,iblock,iparm) + ntermd_2(i,j,k,iblock)=ntermd2_all(i,j,k,iblock,iparm) + do l=1,ntermd_1(i,j,k,iblock) + v1c(1,l,i,j,k,iblock)=v1c_all(1,l,i,j,k,iblock,iparm) + v1c(2,l,i,j,k,iblock)=v1c_all(2,l,i,j,k,iblock,iparm) + v2c(1,l,i,j,k,iblock)=v2c_all(1,l,i,j,k,iblock,iparm) + v2c(2,l,i,j,k,iblock)=v2c_all(2,l,i,j,k,iblock,iparm) enddo - do l=1,ntermd_2(i,j,k) - do m=1,ntermd_2(i,j,k) - v2s(l,m,i,j,k)=v2s_all(l,m,i,j,k,iparm) + do l=1,ntermd_2(i,j,k,iblock) + do m=1,ntermd_2(i,j,k,iblock) + v2s(l,m,i,j,k,iblock)=v2s_all(l,m,i,j,k,iblock,iparm) enddo enddo enddo enddo enddo + enddo c Restore parameters of the cumulants - do i=1,nloctyp + do i=-nloctyp,nloctyp do j=1,2 b1(j,i)=b1_all(j,i,iparm) b1tilde(j,i)=b1tilde_all(j,i,iparm) diff --git a/source/wham/src-M/tmptmp b/source/wham/src-M/tmptmp deleted file mode 100644 index fb6f043..0000000 --- a/source/wham/src-M/tmptmp +++ /dev/null @@ -1 +0,0 @@ -aks255