X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc-M%2Finclude_unres%2FCOMMON.LOCAL;h=3e68e82fd5ca884aae0f1caad969e28434defb4e;hb=7006db11d703450fb82ce20cfc53f74614334362;hp=a248d99294c73f052d2ec89b41c6b3fa9a567d93;hpb=9beb3f412ed14c69dd53a317a0ac1db4afae03c5;p=unres.git

diff --git a/source/wham/src-M/include_unres/COMMON.LOCAL b/source/wham/src-M/include_unres/COMMON.LOCAL
index a248d99..3e68e82 100644
--- a/source/wham/src-M/include_unres/COMMON.LOCAL
+++ b/source/wham/src-M/include_unres/COMMON.LOCAL
@@ -1,36 +1,53 @@
       double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
-     & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2,
-     & vbl_cis,vbl0,vbld_inv
-      integer nlob,loc_start,loc_end,ithet_start,ithet_end,
-     & iphi_start,iphi_end,itau_start,itau_end
+     &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
+      integer nlob
 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)
-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,
-     &  ffthet,
-     &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
-     &  ndouble,nntheterm
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+     & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+     &  sigc0(-ntyp:ntyp)
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     &dsc0(ntyp1),
      &    nlob(ntyp1)
+C Parameters of ab initio-derived potential of virtual-bond-angle bending
+      integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
+     & ithetyp(-ntyp1:ntyp1),nntheterm
+      common /theta_abinitio/ 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),
+     &  ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
+     &  ndouble,nntheterm
+
+        double precision aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+     &  ffthet,
+     &  ggthet
 C Virtual-bond lenghts
+      double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
+      integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
+     & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+     & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+     & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+     & iint_end,iphi1_start,iphi1_end,itau_start,itau_end
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
       common /indices/ loc_start,loc_end,ithet_start,ithet_end,
-     &                 iphi_start,iphi_end,itau_start,itau_end
+     & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+     & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+     & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+     & iint_end,iphi1_start,iphi1_end,itau_start,itau_end
 C Inverses of the actual virtual bond lengths
       common /invlen/ vbld_inv(maxres2)