time

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

diff --git a/source/cluster/wham/src-M/read_ref_str.F b/source/cluster/wham/src-M/read_ref_str.F
index ef427ff..ac7b53e 100644 (file)
--- a/source/cluster/wham/src-M/read_ref_str.F
+++ b/source/cluster/wham/src-M/read_ref_str.F
@@ -29,7 +29,7 @@ C
       external ilen
 C
       nres0=nres
       external ilen
 C
       nres0=nres

-      write (iout,*) "pdbref",pdbref
+c      write (iout,*) "pdbref",pdbref

       if (pdbref) then
         read(inp,'(a)') pdbfile
         write (iout,'(2a,1h.)') 'PDB data will be read from file ',
       if (pdbref) then
         read(inp,'(a)') pdbfile
         write (iout,'(2a,1h.)') 'PDB data will be read from file ',

@@ -58,12 +58,12 @@ C
      &        nsup)) then
               do j=nnt+nsup-1,nnt,-1
                 do k=1,3
      &        nsup)) then
               do j=nnt+nsup-1,nnt,-1
                 do k=1,3

-                  cref(k,nres+j+i)=cref(k,nres_pdb+j)
+                  cref_pdb(k,nres+j+i,1)=cref_pdb(k,nres_pdb+j,1)

                 enddo
               enddo
               do j=nnt+nsup-1,nnt,-1
                 do k=1,3
                 enddo
               enddo
               do j=nnt+nsup-1,nnt,-1
                 do k=1,3

-                  cref(k,j+i)=cref(k,j)
+                  cref_pdb(k,j+i,1)=cref_pdb(k,j,1)

                 enddo
                 phi_ref(j+i)=phi_ref(j)
                 theta_ref(j+i)=theta_ref(j)
                 enddo
                 phi_ref(j+i)=phi_ref(j)
                 theta_ref(j+i)=theta_ref(j)

@@ -73,7 +73,7 @@ C
 #ifdef DEBUG
               do j=nnt,nct
                 write (iout,'(i5,3f10.5,5x,3f10.5)') 
 #ifdef DEBUG
               do j=nnt,nct
                 write (iout,'(i5,3f10.5,5x,3f10.5)') 

-     &            j,(cref(k,j),k=1,3),(cref(k,j+nres),k=1,3)
+     &            j,(cref_pdb(k,j,1),k=1,3),(cref_pdb(k,j+nres,1),k=1,3)

               enddo
 #endif
               nstart_seq=nnt+i
               enddo
 #endif
               nstart_seq=nnt+i

@@ -111,19 +111,19 @@ C
         nsup=nct-nnt+1
         do i=1,2*nres
           do j=1,3
         nsup=nct-nnt+1
         do i=1,2*nres
           do j=1,3

-            cref(j,i)=c(j,i)
+            cref_pdb(j,i,1)=c(j,i)

           enddo
         enddo
       endif
       nend_sup=nstart_sup+nsup-1
       do i=1,2*nres
         do j=1,3
           enddo
         enddo
       endif
       nend_sup=nstart_sup+nsup-1
       do i=1,2*nres
         do j=1,3

-          c(j,i)=cref(j,i)
+          c(j,i)=cref_pdb(j,i,1)

         enddo
       enddo
       do i=1,nres
         do j=1,3
         enddo
       enddo
       do i=1,nres
         do j=1,3

-          dc(j,nres+i)=cref(j,nres+i)-cref(j,i)
+          dc(j,nres+i)=cref_pdb(j,nres+i,1)-cref_pdb(j,i,1)

         enddo
         if (itype(i).ne.10) then
           ddsc = dist(i,nres+i)
         enddo
         if (itype(i).ne.10) then
           ddsc = dist(i,nres+i)