removal of CSA from MD version of code

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

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index b3f26b3..be5f8b8 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -276,6 +276,17 @@ C
       enddo
       call flush(iout)
       endif
+      write (2,*) "Start reading THETA_PDB"
+      do i=1,ntyp
+        read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
+     &    (bthet(j,i),j=1,2)
+        read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+       read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+       read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+       sigc0(i)=sigc0(i)**2
+      enddo
+      write (2,*) "End reading THETA_PDB"
+      close (ithep_pdb)
 #endif
       close(ithep)
 #ifdef CRYST_SC
@@ -363,6 +374,48 @@ C
          enddo  
        endif
       enddo
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+      do i=1,ntyp
+       read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
+        if (i.eq.10) then
+          dsc_inv(i)=0.0D0
+        else
+          dsc_inv(i)=1.0D0/dsc(i)
+        endif
+       if (i.ne.10) then
+        do j=1,nlob(i)
+          do k=1,3
+            do l=1,3
+              blower(l,k,j)=0.0D0
+            enddo
+          enddo
+        enddo  
+       bsc(1,i)=0.0D0
+        read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
+     &    ((blower(k,l,1),l=1,k),k=1,3)
+       do j=2,nlob(i)
+         read (irotam_pdb,*,end=112,err=112) bsc(j,i)
+         read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
+     &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        enddo
+       do j=1,nlob(i)
+         do k=1,3
+           do l=1,k
+             akl=0.0D0
+             do m=1,3
+               akl=akl+blower(k,m,j)*blower(l,m,j)
+              enddo
+             gaussc(k,l,j,i)=akl
+             gaussc(l,k,j,i)=akl
+            enddo
+          enddo 
+       enddo
+       endif
+      enddo
+      close (irotam_pdb)
 #endif
       close(irotam)