X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=c08cb7f2e7958fc4c900b163edd5c9e7c67eb534;hb=cc6bfed2a73175fb7329acdd60f3d89d9f25afbb;hp=4729ca5802d63dcc7c324b2dabb6e73fdd99b477;hpb=09c59d93e015e59ab76abe27b9ab0795a64ae803;p=unres.git

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 4729ca5..c08cb7f 100644
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -312,10 +312,18 @@ C
 	bsc(1,i)=0.0D0
         read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
      &    ((blower(k,l,1),l=1,k),k=1,3)
+        censc(1,1,-i)=censc(1,1,i)
+        censc(2,1,-i)=censc(2,1,i)
+        censc(3,1,-i)=-censc(3,1,i)
+        
 	do j=2,nlob(i)
 	  read (irotam,*,end=112,err=112) bsc(j,i)
 	  read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
      &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        censc(1,j,-i)=censc(1,j,i)
+        censc(2,j,-i)=censc(2,j,i)
+        censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
         enddo
 	do j=1,nlob(i)
 	  do k=1,3
@@ -326,6 +334,14 @@ C
               enddo
 	      gaussc(k,l,j,i)=akl
 	      gaussc(l,k,j,i)=akl
+              if (((k.eq.3).and.(l.ne.3))
+     &        .or.((l.eq.3).and.(k.ne.3))) then
+                gaussc(k,l,j,-i)=-akl
+                gaussc(l,k,j,-i)=-akl
+              else
+                gaussc(k,l,j,-i)=akl
+                gaussc(l,k,j,-i)=akl
+              endif
             enddo
           enddo 
 	enddo
@@ -450,25 +466,37 @@ C Read torsional parameters
 C
       read (itorp,*,end=113,err=113) ntortyp
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
 c      write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-	do j=1,ntortyp
-	  read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+      do i=0,ntortyp-1
+	do j=-ntortyp,ntortyp
+	  read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+     &          nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-	  do k=1,nterm(i,j)
-	    read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j) 
+	  do k=1,nterm(i,j,iblock)
+	    read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
+     &      v2(k,i,j,iblock) 
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
             v0ij=v0ij+si*v1(k,i,j)
             si=-si
           enddo
-	  do k=1,nlor(i,j)
+	  do k=1,nlor(i,j,iblock)
             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
      &        vlor2(k,i,j),vlor3(k,i,j) 
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
 	write (iout,'(/a/)') 'Torsional constants:'
@@ -558,7 +586,11 @@ C Modified 11 May 2012 by Adasko
 CCC
 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
 c      write (iout,*) 'ntortyp',ntortyp
       maxinter=3
 cc maxinter is maximum interaction sites
@@ -623,20 +655,31 @@ C
         endif
         B1(1,i)  = b(3)
         B1(2,i)  = b(5)
+        B1(1,-i) = b(3)
+        B1(2,-i) = -b(5)
 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)
         B2(2,i)  = b(4)
+        B2(1,-i)  =b(2)
+        B2(2,-i)  =-b(4)
+
 c        b2(1,i)=0.0d0
 c        b2(2,i)=0.0d0
         CC(1,1,i)= b(7)
         CC(2,2,i)=-b(7)
         CC(2,1,i)= b(9)
         CC(1,2,i)= b(9)
+        CC(1,1,-i)= b(7)
+        CC(2,2,-i)=-b(7)
+        CC(2,1,-i)=-b(9)
+        CC(1,2,-i)=-b(9)
 c        CC(1,1,i)=0.0d0
 c        CC(2,2,i)=0.0d0
 c        CC(2,1,i)=0.0d0
@@ -645,6 +688,11 @@ c        CC(1,2,i)=0.0d0
         Ctilde(1,2,i)=b(9)
         Ctilde(2,1,i)=-b(9)
         Ctilde(2,2,i)=b(7)
+        Ctilde(1,1,-i)=b(7)
+        Ctilde(1,2,-i)=-b(9)
+        Ctilde(2,1,-i)=b(9)
+        Ctilde(2,2,-i)=b(7)
+
 c        Ctilde(1,1,i)=0.0d0
 c        Ctilde(1,2,i)=0.0d0
 c        Ctilde(2,1,i)=0.0d0
@@ -653,6 +701,10 @@ c        Ctilde(2,2,i)=0.0d0
         DD(2,2,i)=-b(6)
         DD(2,1,i)= b(8)
         DD(1,2,i)= b(8)
+        DD(1,1,-i)= b(6)
+        DD(2,2,-i)=-b(6)
+        DD(2,1,-i)=-b(8)
+        DD(1,2,-i)=-b(8)
 c        DD(1,1,i)=0.0d0
 c        DD(2,2,i)=0.0d0
 c        DD(2,1,i)=0.0d0
@@ -661,6 +713,11 @@ c        DD(1,2,i)=0.0d0
         Dtilde(1,2,i)=b(8)
         Dtilde(2,1,i)=-b(8)
         Dtilde(2,2,i)=b(6)
+        Dtilde(1,1,-i)=b(6)
+        Dtilde(1,2,-i)=-b(8)
+        Dtilde(2,1,-i)=b(8)
+        Dtilde(2,2,-i)=b(6)
+
 c        Dtilde(1,1,i)=0.0d0
 c        Dtilde(1,2,i)=0.0d0
 c        Dtilde(2,1,i)=0.0d0
@@ -669,6 +726,11 @@ c        Dtilde(2,2,i)=0.0d0
         EE(2,2,i)=-b(10)+b(11)
         EE(2,1,i)= b(12)-b(13)
         EE(1,2,i)= b(12)+b(13)
+        EE(1,1,-i)= b(10)+b(11)
+        EE(2,2,-i)=-b(10)+b(11)
+        EE(2,1,-i)=-b(12)+b(13)
+        EE(1,2,-i)=-b(12)-b(13)
+
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0