the first working version of multichain homology

[unres.git] / source / cluster / wham / src-M / include_unres / COMMON.LOCAL

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.LOCAL b/source/cluster/wham/src-M/include_unres/COMMON.LOCAL
index 1d0f3aa..138a0b9 100644 (file)
--- a/source/cluster/wham/src-M/include_unres/COMMON.LOCAL
+++ b/source/cluster/wham/src-M/include_unres/COMMON.LOCAL
@@ -4,23 +4,34 @@
       integer nlob,loc_start,loc_end,ithet_start,ithet_end,
      & iphi_start,iphi_end
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),
+     &  bthet(2,-ntyp:ntyp),
+     &  polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
+     &  sig0(-ntyp:ntyp),
+     &  sigc0(-ntyp:ntyp)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
-     & ithetyp(ntyp1),nntheterm
-      double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
-     & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
-     & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1),
-     & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1)
-      common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+     & ithetyp(-ntyp:ntyp1),nntheterm
+C Parameters of ab initio-derived potential of virtual-bond-angle bending
+      integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
+     & ithetyp(-ntyp1:ntyp1),nntheterm
+      double precision aa0thet(-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+     & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2) 
+     common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
      &  ffthet,
      &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
      &  ndouble,nntheterm