X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=da126772ff993ea79aa6f493ac67e98c348d19da;hb=3509d76c6e5552809caea3484f5889a2e51a011a;hp=ee048d88f1bb811311431bb400da743a56640b61;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index ee048d8..da12677 100644
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -101,7 +101,7 @@ c Return if not own parameters
       call reads(controlcard,"TORDPAR",tordname_t,tordname)
       open (itordp,file=tordname_t,status='old')
       rewind(itordp)
-      call reads(controlcard,"SCCORAR",sccorname_t,sccorname)
+      call reads(controlcard,"SCCORPAR",sccorname_t,sccorname)
       open (isccor,file=sccorname_t,status='old')
       rewind(isccor)
       call reads(controlcard,"FOURIER",fouriername_t,fouriername)
@@ -582,28 +582,104 @@ 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)
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
+      iscprol=isccortyp(20)
+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)
+          write (iout,*) nterm_sccor(i,j)
+          v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
+          si=-1.0d0
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
+          write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j),
+     &    nterm_sccor(-i,-j),nterm_sccor(i,-j)
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+             endif
+            else
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+            endif
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=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(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3
           enddo
         enddo
       enddo
       close (isccor)
       if (lprint) then
         write (iout,'(/a/)') 'Torsional constants of SCCORR:'
-        do i=1,20
-          do j=1,20
+        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)
+            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