working torsional

[unres4.git] / source / unres / io_config.f90

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index 25a5e24..4c7f3a5 100644 (file)
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -1681,6 +1681,48 @@
       enddo
       endif
 #endif
+      allocate(itortyp_nucl(ntyp1_molec(2))) !(-ntyp1:ntyp1)
+      read (itorp_nucl,*,end=113,err=113) ntortyp_nucl
+      print *,"ntortyp_nucl",ntortyp_nucl,ntyp_molec(2)
+!el from energy module---------
+      allocate(nterm_nucl(ntortyp_nucl,ntortyp_nucl)) !(-maxtor:maxtor,-maxtor:maxtor,2)
+      allocate(nlor_nucl(ntortyp_nucl,ntortyp_nucl)) !(-maxtor:maxtor,-maxtor:maxtor,2)
+
+      allocate(vlor1_nucl(maxlor,ntortyp_nucl,ntortyp_nucl)) !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
+      allocate(vlor2_nucl(maxlor,ntortyp_nucl,ntortyp_nucl))
+      allocate(vlor3_nucl(maxlor,ntortyp_nucl,ntortyp_nucl)) !(maxlor,maxtor,maxtor)
+      allocate(v0_nucl(ntortyp_nucl,ntortyp_nucl)) !(-maxtor:maxtor,-maxtor:maxtor,2)
+
+      allocate(v1_nucl(maxterm,ntortyp_nucl,ntortyp_nucl))
+      allocate(v2_nucl(maxterm,ntortyp_nucl,ntortyp_nucl)) !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
+!el---------------------------
+      nterm_nucl(:,:)=0
+      nlor_nucl(:,:)=0
+!el--------------------
+      read (itorp_nucl,*,end=113,err=113) &
+        (itortyp_nucl(i),i=1,ntyp_molec(2))
+        print *,itortyp_nucl(:)
+!c      write (iout,*) 'ntortyp',ntortyp
+      do i=1,ntortyp_nucl
+        do j=1,ntortyp_nucl
+          read (itorp_nucl,*,end=113,err=113) nterm_nucl(i,j),nlor_nucl(i,j)
+           print *,nterm_nucl(i,j),nlor_nucl(i,j)
+          v0ij=0.0d0
+          si=-1.0d0
+          do k=1,nterm_nucl(i,j)
+            read (itorp_nucl,*,end=113,err=113) kk,v1_nucl(k,i,j),v2_nucl(k,i,j)
+            v0ij=v0ij+si*v1_nucl(k,i,j)
+            si=-si
+          enddo
+          do k=1,nlor_nucl(i,j)
+            read (itorp,*,end=113,err=113) kk,vlor1_nucl(k,i,j),&
+              vlor2_nucl(k,i,j),vlor3_nucl(k,i,j)
+            v0ij=v0ij+vlor1_nucl(k,i,j)/(1+vlor3_nucl(k,i,j)**2)
+          enddo
+          v0_nucl(i,j)=v0ij
+        enddo
+      enddo
+
 ! Read of Side-chain backbone correlation parameters
 ! Modified 11 May 2012 by Adasko
 !CC