X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=54918a986d0592d46842f2ed3500293e1b9d6839;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=19682351828afa1f54b6b4153b5b108ae5f64ed2;hpb=ba3b4257f01c3857bbae7927ed7815ab7f5419d6;p=unres.git

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 1968235..54918a9 100644
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -494,8 +494,11 @@ C
         do j=1,ntortyp
           do k=1,ntortyp
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-            if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
-     &        .or. t3.ne.onelett(k)) then
+c              write (iout,*) "OK onelett",
+c     &         i,j,k,t1,t2,t3
+
+            if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
+     &        .or. t3.ne.toronelet(k)) then
               write (iout,*) "Error in double torsional parameter file",
      &         i,j,k,t1,t2,t3
 #ifdef MPI
@@ -559,6 +562,10 @@ CCC
 C
       read (isccor,*,end=113,err=113) nsccortyp
       read (isccor,*,end=113,err=113) (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
@@ -567,12 +574,52 @@ cc maxinter is maximum interaction sites
 	do j=1,nsccortyp
 	  read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_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)  
 	  do k=1,nterm_sccor(i,j)
 	    read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
-     &    ,v2sccor(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)
@@ -581,12 +628,46 @@ cc maxinter is maximum interaction sites
             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)
+#else
+      read (isccor,*,end=113,err=113) (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,*,end=113,err=113)
+     & nterm_sccor(i,j),nlor_sccor(i,j)
+          v0ijsccor=0.0d0
+          si=-1.0d0
+
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*,end=113,err=113) 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,*,end=113,err=113) 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)
-      
+
+#endif      
       if (lprint) then
 	write (iout,'(/a/)') 'Torsional constants:'
 	do i=1,nsccortyp
@@ -594,7 +675,7 @@ cc maxinter is maximum interaction sites
             write (iout,*) 'ityp',i,' jtyp',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)
+      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)
@@ -626,7 +707,9 @@ C
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3)
-        B1tilde(2,i) =-b(5) 
+        B1tilde(2,i) =-b(5)
+        B1tilde(1,-i) =-b(3)
+        B1tilde(2,-i) =b(5)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)