update

[unres.git] / source / wham / src / store_parm.F

diff --git a/source/wham/src/store_parm.F b/source/wham/src/store_parm.F
index 0727c01..ce0047f 100644 (file)
--- a/source/wham/src/store_parm.F
+++ b/source/wham/src/store_parm.F
@@ -217,6 +217,8 @@ 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
@@ -226,13 +228,16 @@ c Store disulfide-bond parameters
       v2ss_all(iparm)=v2ss
       v3ss_all(iparm)=v3ss
 c Store SC-backbone correlation parameters
-      nterm_sccor_all(iparm)=nterm_sccor
-      do i=1,20
-        do j=1,20
-          do k=1,nterm_sccor
-            v1sccor_all(k,i,j,iparm)=v1sccor(k,i,j)
-            v2sccor_all(k,i,j,iparm)=v2sccor(k,i,j)
+      do i=1,nsccortyp
+       do j=1,nsccortyp
+
+      nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
+        do l=1,3
+           do k=1,nterm_sccor(j,i)
+            v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
+            v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
           enddo
+         enddo
         enddo
       enddo
       return
@@ -457,6 +462,8 @@ 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)
@@ -466,13 +473,18 @@ c Restore disulfide-bond parameters
       v2ss=v2ss_all(iparm)
       v3ss=v3ss_all(iparm)
 c Restore SC-backbone correlation parameters
-      nterm_sccor=nterm_sccor_all(iparm)
-      do i=1,20
-        do j=1,20
-          do k=1,nterm_sccor
-            v1sccor(k,i,j)=v1sccor_all(k,i,j,iparm)
-            v2sccor(k,i,j)=v2sccor_all(k,i,j,iparm)
+      do i=1,nsccortyp
+       do j=1,nsccortyp
+
+      nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
+c      do i=1,20
+c        do j=1,20
+         do l=1,3
+          do k=1,nterm_sccor(j,i)
+            v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
+            v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
           enddo
+         enddo
         enddo
       enddo
       return