poprawa w Pamread.F dla monochain wham

diff --git a/bin/unres_clustMD_MPI-oldparm b/bin/unres_clustMD_MPI-oldparm
new file mode 100755 (executable)
index 0000000..14c02e6
Binary files /dev/null and b/bin/unres_clustMD_MPI-oldparm differ

diff --git a/bin/wham_multparm-D-sccor-oldparm b/bin/wham_multparm-D-sccor-oldparm
new file mode 100755 (executable)
index 0000000..4f37a7c
Binary files /dev/null and b/bin/wham_multparm-D-sccor-oldparm differ

diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F
index dc5a97b..aa0a8fc 100644 (file)
--- a/source/wham/src/parmread.F
+++ b/source/wham/src/parmread.F
@@ -540,24 +540,35 @@ C Read torsional parameters
 C
       read (itorp,*) ntortyp
       read (itorp,*) (itortyp(i),i=1,ntyp)
-      write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-       do j=1,ntortyp
-         read (itorp,*) nterm(i,j),nlor(i,j)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
+c      write (iout,*) 'ntortyp',ntortyp
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          read (itorp,*) nterm(i,j,iblock),
+     &          nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-         do k=1,nterm(i,j)
-           read (itorp,*) kk,v1(k,i,j),v2(k,i,j) 
-            v0ij=v0ij+si*v1(k,i,j)
+         do k=1,nterm(i,j,iblock)
+           read (itorp,*) kk,v1(k,i,j,iblock),v2(k,i,j,iblock) 
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
           enddo
-         do k=1,nlor(i,j)
+         do k=1,nlor(i,j,iblock)
            read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) 
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
        write (iout,'(/a/)') 'Torsional constants:'
@@ -565,11 +576,12 @@ C
          do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
-            do k=1,nterm(i,j)
-             write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+            do k=1,nterm(i,j,iblock)
+             write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+     &        v2(k,i,j,iblock)
             enddo
             write (iout,*) 'Lorenz constants'
-            do k=1,nlor(i,j)
+            do k=1,nlor(i,j,iblock)
              write (iout,'(3(1pe15.5))') 
      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
             enddo
@@ -579,9 +591,10 @@ C
 C
 C 6/23/01 Read parameters for double torsionals
 C
+      do iblock=1,2
       do i=0,ntortyp-1
-        do j=-ntortyp,ntortyp
-          do k=1,ntortyp
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)') t1,t2,t3
             if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
      &        .or. t3.ne.toronelet(k)) then
@@ -589,43 +602,73 @@ C
      &         i,j,k,t1,t2,t3
                stop "Error in double torsional parameter file"
             endif
-            read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k)
-            read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k),
-     &       v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k))
-          enddo
-        enddo
-      enddo
+         read (itordp,*) ntermd_1(i,j,k,iblock),
+     &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+            read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+            do l=1,ntermd_1(i,j,k,iblock)
+             v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+             v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+             v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+             v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c            write(iout,*) "whcodze" ,
+c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+            enddo
+            read (itordp,*) ((v2c(l,m,i,j,k,iblock),
+     &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+     &         v2s(m,l,i,j,k,iblock),
+     &         m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+            do l=1,ntermd_2(i,j,k,iblock)
+             do m=1,l-1
+             v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+             v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+             v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+             v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+          enddo!m
+        enddo!l
+      enddo!k
+      enddo!j
+      enddo!i
+      enddo!iblock
       if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
-      do i=1,ntortyp
-        do j=1,ntortyp 
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
-     &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+     &        ' nsingle',ntermd_1(i,j,k,iblock),
+     &        ' ndouble',ntermd_2(i,j,k,iblock)
             write (iout,*)
             write (iout,*) 'Single angles:'
-            do l=1,ntermd_1(i,j,k)
+            do l=1,ntermd_1(i,j,k,iblock)
               write (iout,'(i5,2f10.5,5x,2f10.5)') l,
-     &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
-     &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+     &           v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+     &           v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock)
             enddo
             write (iout,*)
             write (iout,*) 'Pairs of angles:'
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
               write (iout,'(i5,20f10.5)') 
-     &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+     &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
               write (iout,'(i5,20f10.5)') 
-     &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+     &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
           enddo