wsaxs0 and map

[unres.git] / source / unres / src_MD-M / parmread.F

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 183a917..bbfcabb 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -358,6 +358,7 @@ C Control printout of the coefficients of virtual-bond-angle potentials
 C
       if (lprint) then
         write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
+        do iblock=1,2
         do i=1,nthetyp+1
           do j=1,nthetyp+1
             do k=1,nthetyp+1
@@ -392,9 +393,10 @@ C
           enddo
         enddo
       enddo
+      enddo
       call flush(iout)
       endif
-      write (2,*) "Start reading THETA_PDB",ithep_pdb
+c      write (2,*) "Start reading THETA_PDB",ithep_pdb
       do i=1,ntyp
 c      write (2,*) 'i=',i
         read (ithep_pdb,*,err=111,end=111)
@@ -439,7 +441,7 @@ c      write (2,*) 'i=',i
          gthet(j,i)=gthet(j,-i)
        enddo
       enddo
-      write (2,*) "End reading THETA_PDB"
+c      write (2,*) "End reading THETA_PDB"
       close (ithep_pdb)
 #endif
       close(ithep)
@@ -547,7 +549,7 @@ C
 C Read the parameters of the probability distribution/energy expression
 C of the side chains.
 C
-      write (2,*) "Start reading ROTAM_PDB"
+c      write (2,*) "Start reading ROTAM_PDB"
       do i=1,ntyp
         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
         if (i.eq.10) then
@@ -586,7 +588,7 @@ C
         endif
       enddo
       close (irotam_pdb)
-      write (2,*) "End reading ROTAM_PDB"
+c      write (2,*) "End reading ROTAM_PDB"
 #endif
       close(irotam)
 
@@ -625,7 +627,7 @@ C
       do i=-ntyp,-1
        itortyp(i)=-itortyp(-i)
       enddo
-      write (iout,*) 'ntortyp',ntortyp
+c      write (iout,*) 'ntortyp',ntortyp
       do i=0,ntortyp-1
         do j=-ntortyp+1,ntortyp-1
           read (itorp,*,end=113,err=113) nterm(i,j,iblock),
@@ -658,6 +660,7 @@ c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
       close (itorp)
       if (lprint) then
         write (iout,'(/a/)') 'Torsional constants:'
+        do iblock=1,2
         do i=1,ntortyp
           do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
@@ -673,6 +676,7 @@ c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
             enddo
           enddo
         enddo
+        enddo
       endif
 
 C
@@ -879,7 +883,7 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j,iblock)=v0ijsccor
+           v0sccor(l,i,j)=v0ijsccor
         enddo
       enddo
       enddo
@@ -888,6 +892,7 @@ cc maxinter is maximum interaction sites
 #endif      
       if (lprint) then
         write (iout,'(/a/)') 'Torsional constants:'
+        do l=1,maxinter
         do i=1,nsccortyp
           do j=1,nsccortyp
             write (iout,*) 'ityp',i,' jtyp',j
@@ -902,6 +907,7 @@ cc maxinter is maximum interaction sites
             enddo
           enddo
         enddo
+        enddo
       endif
 
 C
@@ -928,23 +934,26 @@ C
         write (iout,*) 'Type',i
         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
         endif
-c        B1(1,i)  = b(3)
-c        B1(2,i)  = b(5)
-c        B1(1,-i) = b(3)
-c        B1(2,-i) = -b(5)
+        b(3,-i)= b(3,i)
+        b(5,-i)=-b(5,i)
+        b(4,-i)=-b(4,i)
+        b(2,-i)= b(2,i)     
+        B1(1,i)  = b(3,i)
+        B1(2,i)  = b(5,i)
+        B1(1,-i) = b(3,i)
+        B1(2,-i) = -b(5,i)
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
-c        B1tilde(1,i) = b(3)
-c        B1tilde(2,i) =-b(5)
-c        B1tilde(1,-i) =-b(3)
-c        B1tilde(2,-i) =b(5)
+        B1tilde(1,i) = b(3,i)
+        B1tilde(2,i) =-b(5,i)
+        B1tilde(1,-i) =-b(3,i)
+        B1tilde(2,-i) =b(5,i)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
-c        B2(1,i)  = b(2)
-c        B2(2,i)  = b(4)
-c        B2(1,-i)  =b(2)
-c        B2(2,-i)  =-b(4)
-
+        B2(1,i)  = b(2,i)
+        B2(2,i)  = b(4,i)
+        B2(1,-i)  =b(2,i)
+        B2(2,-i)  =-b(4,i)
 c        b2(1,i)=0.0d0
 c        b2(2,i)=0.0d0
         CC(1,1,i)= b(7,i)
@@ -1005,8 +1014,6 @@ c        Dtilde(2,2,i)=0.0d0
         EEold(2,2,-i)=-b(10,i)+b(11,i)
         EEold(2,1,-i)=-b(12,i)+b(13,i)
         EEold(1,2,-i)=-b(12,i)-b(13,i)
-        write(iout,*) "TU DOCHODZE"
-        print *,"JESTEM"
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0
@@ -1122,7 +1129,7 @@ C       do j=1,ntyp
 C       epslip(i,j)=epslip(i,j)+0.05d0
 C       enddo
       enddo
-      write(iout,*) epslip(1,1),"OK?"
+c      write(iout,*) epslip(1,1),"OK?"
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp