Wprowadzenie SCCOR dla wham-M

[unres.git] / source / unres / src_MD-M / parmread.F

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index e214840..28b4385 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -620,6 +620,9 @@ cc maxinter is maximum interaction sites
           read (isccor,*,end=119,err=119)
      &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)
@@ -660,6 +663,9 @@ cc maxinter is maximum interaction sites
                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)
@@ -668,7 +674,10 @@ 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
@@ -913,9 +922,13 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+       read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+      enddo
+      read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp