X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fparmread.F;h=b1a9a327ae19edf2331c4418154c3559c6a08dca;hb=40861d754229b6858ca997cebffbc084b5840e51;hp=d29bb1faaf357633c8a31ac27928d02b35172c5d;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/cluster/wham/src/parmread.F b/source/cluster/wham/src/parmread.F
index d29bb1f..b1a9a32 100644
--- a/source/cluster/wham/src/parmread.F
+++ b/source/cluster/wham/src/parmread.F
@@ -465,32 +465,62 @@ C
       enddo
       endif
 #endif
-C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C         correlation energies.
-C
-      read (isccor,*) nterm_sccor
-      do i=1,20
-        do j=1,20
-          read (isccor,'(a)')
-          do k=1,nterm_sccor
-            read (isccor,*) 
-     &        kk,v1sccor(k,i,j),v2sccor(k,i,j)
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
+C
+      read (isccor,*) nsccortyp
+      read (isccor,*) (isccortyp(i),i=1,ntyp)
+c      write (iout,*) 'ntortyp',ntortyp
+      maxinter=3
+cc maxinter is maximum interaction sites
+      do l=1,maxinter
+      do i=1,nsccortyp
+        do j=1,nsccortyp
+          read (isccor,*)
+     &nterm_sccor(i,j),nlor_sccor(i,j)
+          v0ijsccor=0.0d0
+          si=-1.0d0
+
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            si=-si
+          enddo
+          do k=1,nlor_sccor(i,j)
+            read (isccor,*) kk,vlor1sccor(k,i,j),
+     &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+     &(1+vlor3sccor(k,i,j)**2)
           enddo
+          v0sccor(i,j)=v0ijsccor
         enddo
       enddo
+      enddo
       close (isccor)
+
       if (lprint) then
-        write (iout,'(/a/)') 'Torsional constants of SCCORR:'
-        do i=1,20
-          do j=1,20 
+        write (iout,'(/a/)') 'Torsional constants:'
+        do l=1,maxinter
+        do i=1,nsccortyp
+          do j=1,nsccortyp
             write (iout,*) 'ityp',i,' jtyp',j
-            do k=1,nterm_sccor
-              write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
-            enddo 
+            write (iout,*) 'Fourier constants'
+            do k=1,nterm_sccor(i,j)
+              write (iout,'(2(1pe15.5))')
+     & v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+            enddo
+            write (iout,*) 'Lorenz constants'
+            do k=1,nlor_sccor(i,j)
+              write (iout,'(3(1pe15.5))')
+     &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            enddo
           enddo
         enddo
+        enddo
       endif
+
 C
 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 C         interaction energy of the Gly, Ala, and Pro prototypes.
@@ -782,7 +812,7 @@ C
 C
 C Define the constants of the disulfide bridge
 C
-      ebr=-5.50D0
+C      ebr=-5.50D0
 c
 c Old arbitrary potential - commented out.
 c
@@ -793,19 +823,12 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
 c energy surface of diethyl disulfide.
 c A. Liwo and U. Kozlowska, 11/24/03
 c
-      D0CM = 3.78d0
-      AKCM = 15.1d0
-      AKTH = 11.0d0
-      AKCT = 12.0d0
-      V1SS =-1.08d0
-      V2SS = 7.61d0
-      V3SS = 13.7d0
-
-      write (iout,'(/a)') "Disulfide bridge parameters:"
-      write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
-      write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
-      write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
-      write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
-     & ' v3ss:',v3ss
+C      D0CM = 3.78d0
+C      AKCM = 15.1d0
+C      AKTH = 11.0d0
+C      AKCT = 12.0d0
+C      V1SS =-1.08d0
+C      V2SS = 7.61d0
+C      V3SS = 13.7d0
       return
       end