Debug part 10

diff --git a/source/wham/src/COMMON.ALLPARM b/source/wham/src/COMMON.ALLPARM
index 61b2150..7befaa1 100644 (file)
--- a/source/wham/src/COMMON.ALLPARM
+++ b/source/wham/src/COMMON.ALLPARM
@@ -7,24 +7,35 @@
      & athet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm),
      & bthet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm),
      & polthet_all(0:3,-ntyp:ntyp,max_parm),
-     & gthet_all(3,-ntyp:ntyp,max_parm),
-     & theta0_all(-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,maxthetyp1,2,max_parm),
-     & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,2,
-     & max_parm),
-     & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,2,max_parm),
-     & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,2,max_parm),
-     & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,2,max_parm),
-     & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,2,max_parm),
-     & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1,2,max_parm),
-     & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1,2,max_parm),
+     & aa0thet_all(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & aathet_all(maxtheterm,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm),
+     & bbthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm),
+     & ccthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & ffthet_all1(maxdouble,maxdouble,maxtheterm3,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,max_parm),
+     & ggthet_all1(maxdouble,maxdouble,maxtheterm3,
+     &  -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,max_parm),
+     & ffthet_all2(maxdouble,maxdouble,maxtheterm3,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,max_parm),
+     & ggthet_all2(maxdouble,maxdouble,maxtheterm3,
+     &  -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,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),
@@ -63,8 +74,8 @@
      & ss_depth_all(max_parm),ht_all(max_parm),
      & akcm_all(max_parm),akth_all(max_parm),akct_all(max_parm),
      & v1ss_all(max_parm),v2ss_all(max_parm),v3ss_all(max_parm),
-     & v1sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm),
-     & v2sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm)
+     & v1sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm),
+     & v2sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm)
       integer nlob_all(ntyp1,max_parm),
      & nlor_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
      & nterm_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
@@ -73,10 +84,11 @@
      & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor,
      & -maxtor:maxtor,2,max_parm),
      & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm),
-     & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm),
+     & ithetyp_all(-ntyp1:ntyp1,max_parm),ntheterm_all(max_parm),
      & ntheterm2_all(max_parm),ntheterm3_all(max_parm),
      & nsingle_all(max_parm),ndouble_all(max_parm),
-     & nntheterm_all(max_parm),nterm_sccor_all(max_parm,ntyp,ntyp)
+     & nntheterm_all(max_parm),
+     &nterm_sccor_all(-ntyp:ntyp,-ntyp:ntyp,max_parm)
       common /allparm/ ww_all,vbldp0_all,akp_all,vbldsc0_all,aksc_all,
      & abond0_all,aa0thet_all,aathet_all,bbthet_all,ccthet_all,
      & ddthet_all,eethet_all,ffthet_all,ggthet_all,

diff --git a/source/wham/src/store_parm.F b/source/wham/src/store_parm.F
index 6b7769c..acac0c3 100644 (file)
--- a/source/wham/src/store_parm.F
+++ b/source/wham/src/store_parm.F
@@ -107,10 +107,17 @@ c Store bond angle parameters
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 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)
+                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
@@ -371,8 +378,17 @@ c Restore bond angle parameters
             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