X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fread_coords.F;h=17f39a3b089590bd04e537a2b672d0e5c447fbb1;hb=1ac9b644baeb2f04b76a31f6029697761913cd65;hp=c34aca47c2c3e36cbcae3e4ae7d34dad2eff0cb9;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git

diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index c34aca4..17f39a3 100644
--- a/source/cluster/wham/src-M/read_coords.F
+++ b/source/cluster/wham/src-M/read_coords.F
@@ -218,10 +218,17 @@ c          call flush(iout)
             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
             call xdrffloat_(ixdrf,reini,iret)
             if (iret.eq.0) goto 101
@@ -243,10 +250,15 @@ 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)
+            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
+            endif
             enddo
             call xdrffloat(ixdrf,reini,iret)
             if (iret.eq.0) goto 101
@@ -404,7 +416,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0)
+     &  then
           write (iout,*) "Conformation",jjj,jj+1
           write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
           write (iout,*) "The Cartesian geometry is:"
@@ -646,10 +659,17 @@ c
         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     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
+     &    entfac(ii),rmstb(ii)
+        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
 #ifdef DEBUG
         write (iout,*) ii,iii,ij,entfac(ii)
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
@@ -703,10 +723,17 @@ 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     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
+     &    entfac(ii),rmstb(ii)
+        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
 #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,