X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-HCD-5D%2Fread_coords.F;h=20abce5a9e6b279f92df39e45cedafe75c29ca02;hb=6260e60062f93c75d71ad18219a28f1ab5611dec;hp=facbc2747a91c69e5db18276637382d6a319a90a;hpb=7baaf36efbc265e029ec93a4bb1adfadfd55d7bf;p=unres.git diff --git a/source/cluster/wham/src-HCD-5D/read_coords.F b/source/cluster/wham/src-HCD-5D/read_coords.F index facbc27..20abce5 100644 --- a/source/cluster/wham/src-HCD-5D/read_coords.F +++ b/source/cluster/wham/src-HCD-5D/read_coords.F @@ -49,8 +49,8 @@ c Set the scratchfile names #endif c 1/27/05 AL Change stored coordinates to single precision and don't store c energy components in the binary databases. - lenrec=12*(nres+nct-nnt+1)+4*(2*nss+2)+16 - lenrec_in=12*(nres+nct-nnt+1)+4*(2*nss+2)+24 + lenrec=12*(nres+nct-nnt+1)+4*(ns+2)+16 + lenrec_in=12*(nres+nct-nnt+1)+4*(ns+2)+24 #ifdef DEBUG write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss", nss write (iout,*) "lenrec_in",lenrec_in @@ -217,19 +217,28 @@ c call flush(iout) if (iret.eq.0) goto 101 call xdrfint_(ixdrf, nss, iret) if (iret.eq.0) goto 101 - do j=1,nss - if (dyn_ss) then - call xdrfint(ixdrf, idssb(j), iret) - call xdrfint(ixdrf, jdssb(j), iret) - idssb(j)=idssb(j)-nres - jdssb(j)=jdssb(j)-nres - else - call xdrfint_(ixdrf, ihpb(j), iret) - if (iret.eq.0) goto 101 - call xdrfint_(ixdrf, jhpb(j), iret) - if (iret.eq.0) goto 101 - endif - enddo + if (dyn_ss) then + do k=1,nss + call xdrfint(ixdrf, idssb(k), iret) + call xdrfint(ixdrf, jdssb(k), iret) + ihpb(k)=iss(idssb(k)-nres)+nres + jhpb(k)=iss(jdssb(k)-nres)+nres +#ifdef DEBUG + write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres, + & jdssb(k)-nres,ihpb(k),jhpb(k) +#endif + enddo + else + do k=1,nss + call xdrfint(ixdrf, ihpb(k), iret) + if (iret.eq.0) goto 101 + call xdrfint(ixdrf, jhpb(k), iret) + if (iret.eq.0) goto 101 +#ifdef DEBUG + write (iout,*) "jj",jj+1," stat_ss:",ihpb(k),jhpb(k) +#endif + enddo + endif call xdrffloat_(ixdrf,reini,iret) if (iret.eq.0) goto 101 call xdrffloat_(ixdrf,refree,iret) @@ -249,17 +258,28 @@ c write (iout,*) "iret",iret c write (iout,*) "nss",nss call flush(iout) if (iret.eq.0) goto 101 - do k=1,nss - if (dyn_ss) then - call xdrfint(ixdrf, idssb(k), iret) - call xdrfint(ixdrf, jdssb(k), iret) + if (dyn_ss) then + do k=1,nss + call xdrfint(ixdrf, idssb(k), iret) + call xdrfint(ixdrf, jdssb(k), iret) + ihpb(k)=iss(idssb(k)-nres)+nres + jhpb(k)=iss(jdssb(k)-nres)+nres +#ifdef DEBUG + write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres, + & jdssb(k)-nres,ihpb(k),jhpb(k) +#endif + enddo else - call xdrfint(ixdrf, ihpb(k), iret) - if (iret.eq.0) goto 101 - call xdrfint(ixdrf, jhpb(k), iret) - if (iret.eq.0) goto 101 + do k=1,nss + call xdrfint(ixdrf, ihpb(k), iret) + if (iret.eq.0) goto 101 + call xdrfint(ixdrf, jhpb(k), iret) + if (iret.eq.0) goto 101 +#ifdef DEBUG + write (iout,*) "jj",jj+1," stat_ss:",ihpb(k),jhpb(k) +#endif + enddo endif - enddo call xdrffloat(ixdrf,reini,iret) if (iret.eq.0) goto 101 call xdrffloat(ixdrf,refree,iret) @@ -391,10 +411,9 @@ c------------------------------------------------------------------------------ include "COMMON.SBRIDGE" include "COMMON.GEO" integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,ib - & nn,nn1,inan,Next,itj,chalen + & nn,nn1,inan,Next,itj double precision etot,energia(0:max_ene) jjj=jjj+1 - chalen=int((nct-nnt+2)/symetr) call int_from_cart1(.false.) do j=nnt+1,nct if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0) @@ -402,8 +421,7 @@ c------------------------------------------------------------------------------ if (j.gt.2) then if (itel(j).ne.0 .and. itel(j-1).ne.0) then write (iout,*) "Conformation",jjj,jj+1 - write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j), - & chalen + write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j) write (iout,*) "The Cartesian geometry is:" 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) @@ -671,17 +689,17 @@ C#define DEBUG write (iout,*) "Reading binary file, record",iii," ii",ii call flush(iout) #endif - if (dyn_ss) then - read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), - & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), +c if (dyn_ss) then +c read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), +c & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss), - & entfac(ii),rmstb(ii) - else +c & entfac(ii),rmstb(ii) +c else read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss), & entfac(ii),rmstb(ii) - endif +c endif #ifdef DEBUG write (iout,*) ii,iii,ij,entfac(ii) write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres) @@ -738,17 +756,17 @@ c write (iout,*) "Writing binary file, record",iii," ii",ii call flush(iout) #endif - if (dyn_ss) then - write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), - & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), +c if (dyn_ss) then +c write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), +c & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)) - & entfac(ii),rmstb(ii) - else +c & entfac(ii),rmstb(ii) +c else write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)), & entfac(ii),rmstb(ii) - endif +c endif #ifdef DEBUG write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres) write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,