Rozgrzebany SCCOR dla wham-M

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

diff --git a/source/wham/src-M/store_parm.F b/source/wham/src-M/store_parm.F
index 0727c01..93c5b5e 100644 (file)
--- a/source/wham/src-M/store_parm.F
+++ b/source/wham/src-M/store_parm.F
@@ -1,4 +1,4 @@
-      subroutine store_parm(iparm)
+              subroutine store_parm(iparm)
 C
 C Store parameters of set IPARM
 C valence angles and the side chains and energy parameters.
@@ -226,12 +226,17 @@ 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(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
@@ -466,12 +471,15 @@ 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_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