pseudosymetria D-aminokwasow dla potencjalow SCCOR

[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 1f1f211..e15c7ae 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -671,12 +671,21 @@ 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)
             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
@@ -685,15 +694,29 @@ cc maxinter is maximum interaction sites
              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
+             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)
@@ -702,7 +725,10 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3  
         enddo
       enddo
       enddo