introduction of shielding to cluster DEBUG mode

[unres.git] / source / cluster / wham / src-M / read_coords.F

diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index 37951bd..ac11ac0 100644 (file)
--- 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
 
 #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
 #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.)
 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
             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
               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
             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
             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
               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
             enddo
             call xdrffloat(ixdrf,reini,iret)
             if (iret.eq.0) goto 101

@@ -271,6 +283,7 @@ c            write (iout,*) "nss",nss
               enddo
             enddo
           endif
               enddo
             enddo
           endif

+#define DEBUG

 #ifdef DEBUG
           write (iout,'(5hREAD ,i5,3f15.4,i10)') 
      &     jj+1,energy(jj+1),entfac(jj+1),
 #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
           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
           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
       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
 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
 #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
         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)
         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)
 #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
      &    jhpb_all(i,ij),i=1,nss)
         call flush(iout)
 #endif

+#undef DEBUG

       enddo
       enddo

+      write (iout,*) "just before leave"
+      call flush(iout)

       return
       end
 c------------------------------------------------------------------------------
       return
       end
 c------------------------------------------------------------------------------

@@ -704,10 +729,17 @@ c
         write (iout,*) "Writing binary file, record",iii," ii",ii
         call flush(iout)
 #endif
         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)
         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,
 #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,