Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla

[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 19ff5c1..1f1f211 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -563,8 +563,8 @@ C
         do j=-ntortyp+1,ntortyp-1
           do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-              write (iout,*) "OK onelett",
-     &         i,j,k,t1,t2,t3
+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
@@ -659,9 +659,10 @@ C
       read (isccor,*,end=113,err=113) nsccortyp
 #ifdef SCCORPDB
       read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
-#else
-      read (isccor,*,end=113,err=113) (isccortyp(i),i=-ntyp,ntyp)
-#endif
+      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
@@ -674,7 +675,24 @@ cc maxinter is maximum interaction sites
   
          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
+             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)          
+            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 
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
             si=-si
           enddo
@@ -689,7 +707,38 @@ cc maxinter is maximum interaction sites
       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
@@ -733,7 +782,7 @@ c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3)
         B1tilde(2,i) =-b(5)
         B1tilde(1,-i) =-b(3)
-        B1tilde(2,-i) =b(5) 
+        B1tilde(2,-i) =b(5)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)