X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenecalc1.F;h=01e5684412a3f81d4cb3a19d482cdbb3cfda128b;hb=b3332a0737da32abddd105126f2c43a69da0419d;hp=34a5eec1d02adb2be96dd2c17dbf5c6ec7fef55c;hpb=34d9af87d8a30caeb12b841c0310ced100c44970;p=unres.git diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F index 34a5eec..01e5684 100644 --- a/source/wham/src/enecalc1.F +++ b/source/wham/src/enecalc1.F @@ -75,6 +75,7 @@ & ((csingle(l,k+nres),l=1,3),k=nnt,nct), & nss,(ihpb(k),jhpb(k),k=1,nss), & eini,efree,rmsdev,(q(j,iii+1),j=1,nQ),iR,ib,ipar +cc write(iout,*), 'NAWEJ',i,eini if (indpdb.gt.0) then do k=1,nres do l=1,3 @@ -217,6 +218,8 @@ c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev) do k=1,21 enetb(k,iii+1,iparm)=energia(k) enddo +c write(iout,*) "iCHUJ TU STRZELI",i,iii,entfac(i) +c call enerprint(energia(0),fT) #ifdef DEBUG write (iout,'(2i5,f10.1,3e15.5)') i,iii, & 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree @@ -440,12 +443,22 @@ c------------------------------------------------------------------------------ #else do i=1,ntot(islice) #endif +cc if (dyn_ss) then +cc read(ientout,rec=i,err=101) +cc & ((csingle(l,k),l=1,3),k=1,nres), +cc & ((csingle(l,k+nres),l=1,3),k=nnt,nct), +cc & nss,(idssb(k),jdssb(k),k=1,nss), +cc & eini,efree,rmsdev,(q(k,i),k=1,nQ),iR,ib,iparm +cc idssb(k)=idssb(k)-nres +cc jdssb(k)=jdssb(k)-nres +cc else 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), & nss,(ihpb(k),jhpb(k),k=1,nss), & eini,efree,rmsdev,(q(k,i),k=1,nQ),iR,ib,iparm -c write (iout,*) iR,ib,iparm,eini,efree +cc endif +cc write (iout,*) 'CC', iR,ib,iparm,eini,efree do j=1,2*nres do k=1,3 c(k,j)=csingle(k,j) @@ -455,14 +468,24 @@ c write (iout,*) iR,ib,iparm,eini,efree iscore=0 if (indpdb.gt.0) then call conf_compar(i,.false.,.true.) - endif + endif +c if (dyn_ss) then if (bxfile .or.cxfile .or. ensembles.gt.0) write (ientin,rec=i) & ((csingle(l,k),l=1,3),k=1,nres), & ((csingle(l,k+nres),l=1,3),k=nnt,nct), & nss,(ihpb(k),jhpb(k),k=1,nss), c & potE(i,iparm),-entfac(i),rms_nat,iscore & potE(i,nparmset),-entfac(i),rms_nat,iscore -c write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i) +c else + if (bxfile .or.cxfile .or. ensembles.gt.0) write + & (ientin,rec=i) + & ((csingle(l,k),l=1,3),k=1,nres), + & ((csingle(l,k+nres),l=1,3),k=nnt,nct), + & nss,(ihpb(k),jhpb(k),k=1,nss), +c & potE(i,iparm),-entfac(i),rms_nat,iscore + & potE(i,nparmset),-entfac(i),rms_nat,iscore +c endif + write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i) #ifndef MPI if (cxfile) call cxwrite(ixdrf,csingle,potE(i,nparmset), & -entfac(i),rms_nat,iscore) @@ -541,17 +564,37 @@ c write (iout,*) "j",j," indstart",indstart(j)," indend",indend(j) c call flush(iout) do i=indstart(j),indend(j) iii = iii+1 +cc if (dyn_ss) then +cc read(ientin,rec=iii,err=101) +cc & ((csingle(l,k),l=1,3),k=1,nres), +cc & ((csingle(l,k+nres),l=1,3),k=nnt,nct), +cc & nss,(idssb(k),jdssb(k),k=1,nss), +cc & eini,efree,rmsdev,iscor +cc idssb(k)=idssb(k)-nres +cc jdssb(k)=jdssb(k)-nres +cc else read(ientin,rec=iii,err=101) & ((csingle(l,k),l=1,3),k=1,nres), & ((csingle(l,k+nres),l=1,3),k=nnt,nct), & nss,(ihpb(k),jhpb(k),k=1,nss), & eini,efree,rmsdev,iscor +cc endif if (bxfile .or. ensembles.gt.0) then - write (ientout,rec=i) +cc if (dyn_ss) then +cc write (ientout,rec=i) +cc & ((csingle(l,k),l=1,3),k=1,nres), +cc & ((csingle(l,k+nres),l=1,3),k=nnt,nct), +cc & nss,(idssb(k)+nres,jdssb(k)+nres,k=1,nss), +cc & eini,efree,rmsdev,iscor +cc else + write (ientout,rec=i) & ((csingle(l,k),l=1,3),k=1,nres), & ((csingle(l,k+nres),l=1,3),k=nnt,nct), & nss,(ihpb(k),jhpb(k),k=1,nss), & eini,efree,rmsdev,iscor +cc write(iout,*) "W poszukiwaniu zlotych galotow" +cc write(iout,*) "efree=",efree,iii +cc endif endif if(cxfile)call cxwrite(ixdrf,csingle,eini,efree,rmsdev,iscor) #ifdef DEBUG @@ -645,6 +688,7 @@ c call flush(iout) c write (iout,*) "itmp",itmp c call flush(iout) +c write (iout,*) "CNZ",eini,dyn_ss #if (defined(AIX) && !defined(JUBL)) call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret) @@ -652,8 +696,13 @@ c write (iout,*) "xdrf3dfcoord" c call flush(iout) call xdrfint_(ixdrf, nss, iret) do j=1,nss +cc if (dyn_ss) then +cc call xdrfint_(ixdrf, idssb(j)+nres, iret) +cc call xdrfint_(ixdrf, jdssb(j)+nres, iret) +cc else call xdrfint_(ixdrf, ihpb(j), iret) call xdrfint_(ixdrf, jhpb(j), iret) +cc endif enddo call xdrffloat_(ixdrf,real(eini),iret) call xdrffloat_(ixdrf,real(efree),iret) @@ -664,11 +713,18 @@ c call flush(iout) call xdrfint(ixdrf, nss, iret) do j=1,nss +cc if (dyn_ss) then +cc call xdrfint(ixdrf, idssb(j), iret) +cc call xdrfint(ixdrf, jdssb(j), iret) +cc idssb(j)=idssb(j)-nres +cc jdssb(j)=jdssb(j)-nres +cc else call xdrfint(ixdrf, ihpb(j), iret) call xdrfint(ixdrf, jhpb(j), iret) +cc endif enddo call xdrffloat(ixdrf,real(eini),iret) - call xdrffloat(ixdrf,real(efree),iret) + call xdrffloat(ixdrf,real(efree),iret) call xdrffloat(ixdrf,real(rmsdev),iret) call xdrfint(ixdrf,iscor,iret) #endif