X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fread_coords.F;h=ac11ac0267ae0ca0d84d21eb4954c3dc3a79dbc2;hb=db42f9cbdaea4ee6f84576bb04ff30631cdf1e62;hp=37951bd42bd3f92f2d80f1a0cbe91432b88a5027;hpb=a7766281a78077166f3389f4dd9e03c98953f6c3;p=unres.git

diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index 37951bd..ac11ac0 100644
--- a/source/cluster/wham/src-M/read_coords.F
+++ b/source/cluster/wham/src-M/read_coords.F
@@ -178,13 +178,13 @@ c through a ring.
 #endif
         endif
 
-#define DEBUG
+C#define DEBUG
 #ifdef DEBUG
         write (iout,*) "Opening file ",intinname(:ilen(intinname))
         write (iout,*) "lenrec",lenrec_in
         call flush(iout)
 #endif
-#undef DEBUG
+C#undef DEBUG
 c        write (iout,*) "maxconf",maxconf
         i=0
         do while (.true.)
@@ -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
@@ -271,6 +283,7 @@ c            write (iout,*) "nss",nss
               enddo
             enddo
           endif
+#define DEBUG
 #ifdef DEBUG
           write (iout,'(5hREAD ,i5,3f15.4,i10)') 
      &     jj+1,energy(jj+1),entfac(jj+1),
@@ -280,6 +293,7 @@ c            write (iout,*) "nss",nss
           write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
           call flush(iout)
 #endif
+#undef DEBUG
           call add_new_cconf(jjj,jj,jj_old,icount,Next)
         enddo
   101   continue
@@ -628,10 +642,11 @@ c------------------------------------------------------------------------------
       integer i,j,ij,ii,iii
       integer len
       character*16 form,acc
-      character*32 nam
+      character*80 nam
 c
 c Read conformations off a DA scratchfile.
 c
+#define DEBUG
 #ifdef DEBUG
       write (iout,*) "DAREAD_COORDS"
       write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
@@ -647,10 +662,17 @@ 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)
@@ -661,7 +683,10 @@ c
      &    jhpb_all(i,ij),i=1,nss)
         call flush(iout)
 #endif
+#undef DEBUG
       enddo
+      write (iout,*) "just before leave"
+      call flush(iout)
       return
       end
 c------------------------------------------------------------------------------
@@ -704,10 +729,17 @@ 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,