Debug part 8

diff --git a/source/wham/src/COMMON.ALLPARM b/source/wham/src/COMMON.ALLPARM
index 3cf2c2f..6535a31 100644 (file)
--- a/source/wham/src/COMMON.ALLPARM
+++ b/source/wham/src/COMMON.ALLPARM
@@ -9,20 +9,20 @@
      & polthet_all(0:3,-ntyp:ntyp,max_parm),
      & gthet_all(3,-ntyp:ntyp,max_parm),theta0_all(-ntyp:ntyp,max_parm),
      & sig0_all(-ntyp:ntyp,max_parm),sigc0_all(-ntyp:ntyp,max_parm),
-     & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
-     & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
+     & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,2,max_parm),
+     & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,2,max_parm),
      & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
+     & maxthetyp1,2,max_parm),
      & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
+     & maxthetyp1,2,max_parm),
      & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
+     & maxthetyp1,2,max_parm),
      & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
+     & maxthetyp1,2,max_parm),
      & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1,max_parm),
+     &  maxthetyp1,2,max_parm),
      & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1,max_parm),
+     &  maxthetyp1,2,max_parm),
      & dsc_all(ntyp1,max_parm),bsc_all(maxlob,ntyp,max_parm),
      & censc_all(3,maxlob,-ntyp:ntyp,max_parm),
      & gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm),

diff --git a/source/wham/src/store_parm.F b/source/wham/src/store_parm.F
index f595856..6b7769c 100644 (file)
--- a/source/wham/src/store_parm.F
+++ b/source/wham/src/store_parm.F
@@ -84,32 +84,40 @@ 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)
+                 ffthet_all(mm,m,l,i,j,k,iblock,iparm)=
+     &           ffthet(mm,m,l,i,j,k,iblock)
+                 ggthet_all(mm,m,l,i,j,k,iblock,iparm)=
+     &           ggthet(mm,m,l,i,j,k,iblock)
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
+      enddo
 #endif
 #ifdef CRYST_SC
 c Store the sidechain rotamer parameters
@@ -340,19 +348,24 @@ 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
@@ -366,6 +379,7 @@ c Restore bond angle parameters
           enddo
         enddo
       enddo
+      enddo
 #endif
 c Restore the sidechain rotamer parameters
 #ifdef CRYST_SC