X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fstore_parm.F;h=acac0c348f290ecc2132f2facf8a20ce0a246b2a;hb=570baab87a562b1d5cfe02efe6fb3afe7491ecc5;hp=a2960a9198809b825098ea41362596eeb17efedb;hpb=2d66111aef48a7db8a87b9f9b3882d640ea53435;p=unres.git

diff --git a/source/wham/src/store_parm.F b/source/wham/src/store_parm.F
index a2960a9..acac0c3 100644
--- a/source/wham/src/store_parm.F
+++ b/source/wham/src/store_parm.F
@@ -84,32 +84,47 @@ c Store bond angle parameters
       do i=1,ntyp1
         ithetyp_all(i,iparm)=ithetyp(i)
       enddo
-      do i=1,maxthetyp1
-        do j=1,maxthetyp1
-          do k=1,maxthetyp1
-            aa0thet_all(i,j,k,iparm)=aa0thet(i,j,k)
+      do iblock=1,2
+      do i=-maxthetyp1,maxthetyp1
+        do j=-maxthetyp1,maxthetyp1
+          do k=-maxthetyp1,maxthetyp1
+            aa0thet_all(i,j,k,iblock,iparm)=aa0thet(i,j,k,iblock)
             do l=1,ntheterm
-              aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k)
+              aathet_all(l,i,j,k,iblock,iparm)=aathet(l,i,j,k,iblock)
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet_all(m,l,i,j,k,iparm)=bbthet(m,l,i,j,k)
-                ccthet_all(m,l,i,j,k,iparm)=ccthet(m,l,i,j,k)
-                ddthet_all(m,l,i,j,k,iparm)=ddthet(m,l,i,j,k)
-                eethet_all(m,l,i,j,k,iparm)=eethet(m,l,i,j,k)
+                bbthet_all(m,l,i,j,k,iblock,iparm)=
+     &          bbthet(m,l,i,j,k,iblock)
+                ccthet_all(m,l,i,j,k,iblock,iparm)=
+     &          ccthet(m,l,i,j,k,iblock)
+                ddthet_all(m,l,i,j,k,iblock,iparm)=
+     &          ddthet(m,l,i,j,k,iblock)
+                eethet_all(m,l,i,j,k,iblock,iparm)=
+     &          eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet_all(mm,m,l,i,j,k,iparm)=ffthet(mm,m,l,i,j,k)
-                 ggthet_all(mm,m,l,i,j,k,iparm)=ggthet(mm,m,l,i,j,k)
+                if (iblock.eq.1) then
+                 ffthet_all1(mm,m,l,i,j,k,iparm)=
+     &   ffthet(mm,m,l,i,j,k,iblock)
+                 ggthet_all1(mm,m,l,i,j,k,iparm)=
+     &ggthet(mm,m,l,i,j,k,iblock)
+                  else
+                 ffthet_all2(mm,m,l,i,j,k,iparm)=
+     &   ffthet(mm,m,l,i,j,k,iblock)
+                 ggthet_all2(mm,m,l,i,j,k,iparm)=
+     &ggthet(mm,m,l,i,j,k,iblock)
+                  endif
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
+      enddo
 #endif
 #ifdef CRYST_SC
 c Store the sidechain rotamer parameters
@@ -227,6 +242,8 @@ c Store the SCp parameters
         enddo
       enddo
 c Store disulfide-bond parameters
+      ht_all(iparm)=ht
+      ss_depth_all(iparm)=ss_depth
       ebr_all(iparm)=ebr
       d0cm_all(iparm)=d0cm
       akcm_all(iparm)=akcm
@@ -338,32 +355,47 @@ c Restore bond angle parameters
       do i=1,ntyp1
         ithetyp(i)=ithetyp_all(i,iparm)
       enddo
-      do i=1,maxthetyp1
-        do j=1,maxthetyp1
-          do k=1,maxthetyp1
-            aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
+      do iblock=1,2
+      do i=-maxthetyp1,maxthetyp1
+        do j=-maxthetyp1,maxthetyp1
+          do k=-maxthetyp1,maxthetyp1
+            aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm)
             do l=1,ntheterm
-              aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
+              aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm)
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=bbthet_all(m,l,i,j,k,iparm)
-                ccthet(m,l,i,j,k)=ccthet_all(m,l,i,j,k,iparm)
-                ddthet(m,l,i,j,k)=ddthet_all(m,l,i,j,k,iparm)
-                eethet(m,l,i,j,k)=eethet_all(m,l,i,j,k,iparm)
+                bbthet(m,l,i,j,k,iblock)=
+     &          bbthet_all(m,l,i,j,k,iblock,iparm)
+                ccthet(m,l,i,j,k,iblock)=
+     &          ccthet_all(m,l,i,j,k,iblock,iparm)
+                ddthet(m,l,i,j,k,iblock)=
+     &          ddthet_all(m,l,i,j,k,iblock,iparm)
+                eethet(m,l,i,j,k,iblock)=
+     &          eethet_all(m,l,i,j,k,iblock,iparm)
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=ffthet_all(mm,m,l,i,j,k,iparm)
-                 ggthet(mm,m,l,i,j,k)=ggthet_all(mm,m,l,i,j,k,iparm)
+                 if (iblock.eq.1) then
+                 ffthet(mm,m,l,i,j,k,iblock)=
+     &ffthet_all1(mm,m,l,i,j,k,iparm)
+                 ggthet(mm,m,l,i,j,k,iblock)=
+     &ggthet_all1(mm,m,l,i,j,k,iparm)
+                else
+                 ffthet(mm,m,l,i,j,k,iblock)=
+     &ffthet_all2(mm,m,l,i,j,k,iparm)
+                 ggthet(mm,m,l,i,j,k,iblock)=
+     &ggthet_all2(mm,m,l,i,j,k,iparm)
+                endif
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
+      enddo
 #endif
 c Restore the sidechain rotamer parameters
 #ifdef CRYST_SC
@@ -481,6 +513,8 @@ c Restore the SCp parameters
         enddo
       enddo
 c Restore disulfide-bond parameters
+      ht=ht_all(iparm)
+      ss_depth=ss_depth_all(iparm) 
       ebr=ebr_all(iparm)
       d0cm=d0cm_all(iparm)
       akcm=akcm_all(iparm)