X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=77cecc2cc9b0e0cc6c0b555c6e2cfcc8020ef998;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=5ce2fff3b670d89fd3f727c70b4ddefdc4794df3;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F index 5ce2fff..77cecc2 100644 --- a/source/wham/src-M/enecalc1.F +++ b/source/wham/src-M/enecalc1.F @@ -35,7 +35,7 @@ double precision tole /1.0d-1/ integer i,itj,ii,iii,j,k,l,licz integer ir,ib,ipar,iparm - integer iscor,islice + integer iscor,islice,scount_buff(0:99) real*4 csingle(3,maxres2) double precision energ double precision temp @@ -51,7 +51,8 @@ iii=0 ii=0 errmsg_count=0 - write (iout,*) "enecalc: nparmset ",nparmset +c write (iout,*) "enecalc: nparmset ",nparmset +c write (iout,*) "enecalc: tormode ",tor_mode #ifdef MPI do iparm=1,nParmSet do ib=1,nT_h(iparm) @@ -60,6 +61,8 @@ enddo enddo enddo + write (iout,*) "indstart(me1),indend(me1)" + &,indstart(me1),indend(me1) do i=indstart(me1),indend(me1) #else do iparm=1,nParmSet @@ -71,6 +74,7 @@ enddo do i=1,ntot #endif + read(ientout,rec=i,err=101) & ((csingle(l,k),l=1,3),k=1,nres), & ((csingle(l,k+nres),l=1,3),k=nnt,nct), @@ -154,19 +158,23 @@ c & " kfac",kfac,"quot",quot," fT",fT & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc, & wtor_d,wsccor,wbond #endif +C write (iout,*) "tuz przed energia" call etotal(energia(0),fT) +C write (iout,*) "tuz za energia" +#define DEBUG #ifdef DEBUG - write (iout,*) "Conformation",i - write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) - write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) +c write (iout,*) "Conformation",i +c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres), +c & ((c(l,k+nres),l=1,3),k=nnt,nct) call enerprint(energia(0),fT) - write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21) - write (iout,*) "ftors",ftors - call briefout(i,energia(0)) - temp=1.0d0/(beta_h(ib,ipar)*1.987D-3) - write (iout,*) "temp", temp - call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0) +c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21) +c write (iout,*) "ftors(1)",ftors(1) +c call briefout(i,energia(0)) +c temp=1.0d0/(beta_h(ib,ipar)*1.987D-3) +c write (iout,*) "temp", temp +c call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0) #endif +#undef DEBUG if (energia(0).ge.1.0d20) then write (iout,*) "NaNs detected in some of the energy", & " components for conformation",ii+1 @@ -201,6 +209,13 @@ 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)) + write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres), + & ((c(l,k+nres),l=1,3),k=nnt,nct) +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" @@ -215,8 +230,9 @@ c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev) endif endif endif +C write (iout,*) "Czy tu dochodze" potE(iii+1,iparm)=energia(0) - do k=1,21 + do k=1,22 enetb(k,iii+1,iparm)=energia(k) enddo #ifdef DEBUG @@ -250,6 +266,7 @@ c call enerprint(energia(0),fT) & ((csingle(l,k+nres),l=1,3),k=nnt,nct), & nss,(ihpb(k),jhpb(k),k=1,nss), & potE(iii,ipar),efree,rmsdev,(q(k,iii),k=1,nQ),iR,ib,ipar + write (iout,*) "q",(q(k,iii),k=1,nQ)," rms",q(nQ+1,iii) c write (iout,'(2i5,2e15.5)') ii,iii,potE(iii,ipar),efree #ifdef MPI if (separate_parset) then @@ -265,12 +282,15 @@ c & " snk",snk_p(iR,ib,ipar) 121 continue enddo #ifdef MPI - scount(me)=iii - write (iout,*) "Me",me," scount",scount(me) + scount_buff(me)=iii + write (iout,*) "Me",me," scount_buff",scount_buff(me) call flush(iout) c Master gathers updated numbers of conformations written by all procs. - call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, +c call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1, +c & MPI_INTEGER, WHAM_COMM, IERROR) + call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1, & MPI_INTEGER, WHAM_COMM, IERROR) + indstart(0)=1 indend(0)=scount(0) do i=1, Nprocs-1 @@ -342,6 +362,7 @@ c------------------------------------------------------------------------------ include "COMMON.ENERGIES" include "COMMON.COMPAR" include "COMMON.PROT" + include "COMMON.CONTACTS1" character*64 nazwa character*80 bxname,cxname character*64 bprotfile_temp @@ -355,7 +376,8 @@ c------------------------------------------------------------------------------ double precision energ integer ilen,iroof external ilen,iroof - integer ir,ib,iparm + integer ir,ib,iparm, scount_buff(0:99) + integer isecstr(maxres) write (licz2,'(bz,i2.2)') islice call opentmp(islice,ientout,bprotfile_temp) write (iout,*) "bprotfile_temp ",bprotfile_temp @@ -454,8 +476,12 @@ c write (iout,*) iR,ib,iparm,eini,efree iscore=0 c write (iout,*) "Calling conf_compar",i c call flush(iout) + anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3) if (indpdb.gt.0) then call conf_compar(i,.false.,.true.) +c else +c call elecont(.false.,ncont,icont,nnt,nct) +c call secondary2(.false.,.false.,ncont,icont,isecstr) endif c write (iout,*) "Exit conf_compar",i c call flush(iout) @@ -655,8 +681,13 @@ c write (iout,*) "xdrf3dfcoord" c call flush(iout) call xdrfint_(ixdrf, nss, iret) do j=1,nss - call xdrfint_(ixdrf, ihpb(j), iret) - call xdrfint_(ixdrf, jhpb(j), iret) + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j)+nres, iret) + call xdrfint(ixdrf, jdssb(j)+nres, iret) + else + call xdrfint_(ixdrf, ihpb(j), iret) + call xdrfint_(ixdrf, jhpb(j), iret) + endif enddo call xdrffloat_(ixdrf,real(eini),iret) call xdrffloat_(ixdrf,real(efree),iret) @@ -667,8 +698,13 @@ c call flush(iout) call xdrfint(ixdrf, nss, iret) do j=1,nss - call xdrfint(ixdrf, ihpb(j), iret) - call xdrfint(ixdrf, jhpb(j), iret) + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j)+nres, iret) + call xdrfint(ixdrf, jdssb(j)+nres, iret) + else + call xdrfint(ixdrf, ihpb(j), iret) + call xdrfint(ixdrf, jhpb(j), iret) + endif enddo call xdrffloat(ixdrf,real(eini),iret) call xdrffloat(ixdrf,real(efree),iret) @@ -706,14 +742,14 @@ c------------------------------------------------------------------------------ include "COMMON.CONTROL" include "COMMON.TORCNSTR" integer j,k,l,ii,itj,iprint - if (.not.check_conf) then - conf_check=.true. - return - endif +c if (.not.check_conf) then +c conf_check=.true. +c return +c endif call int_from_cart1(.false.) do j=nnt+1,nct - if (itype(j-1).ne.21 .and. itype(j).ne.21 .and. - & (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then + if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. + & (vbld(j).lt.2.0d0 .or. vbld(j).gt.6.5d0)) then if (iprint.gt.0) & write (iout,*) "Bad CA-CA bond length",j," ",vbld(j), & " for conformation",ii @@ -737,8 +773,8 @@ c------------------------------------------------------------------------------ enddo 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 + if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and. + & (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