X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCOMMON.LOCAL;h=9f0627bfed4248d273265e3947602da1cf7e7a20;hb=3e2116f1c3c9f9db1f8f34ea327e064df9345d67;hp=f8b5ab31873dfa9b7bbde447b5bab56b0ffd239e;hpb=24267f5c78a1b1b5b8a5eaec6ec89a085630502e;p=unres.git

diff --git a/source/unres/src_MD/COMMON.LOCAL b/source/unres/src_MD/COMMON.LOCAL
index f8b5ab3..9f0627b 100644
--- a/source/unres/src_MD/COMMON.LOCAL
+++ b/source/unres/src_MD/COMMON.LOCAL
@@ -3,27 +3,33 @@
       integer nlob
 C Parameters of the virtual-bond-angle probability distribution
       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),
+     &  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:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
-     &  dsc0(ntyp1),
+     & 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),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)
+     & 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,
@@ -31,11 +37,10 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending
 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,itau_start,itau_end,ibond_start,
-     & ibond_end,
+     & 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,
+     & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,
      & ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
      & ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
      & iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
@@ -45,12 +50,11 @@ C Virtual-bond lenghts
      & iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1)
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
       common /indices/ loc_start,loc_end,ithet_start,ithet_end,
-     & iphi_start,iphi_end,iphid_start,iphid_end,itau_start,itau_end,
-     & ibond_start,ibond_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,iint_count,iint_displ,ivec_displ,
-     & ivec_count,iset_displ,
+     & ivec_count,iset_displ,itau_start,itau_end,
      & iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
      & iphi_displ,iphi_count,iphi1_displ,iphi1_count
 C Inverses of the actual virtual bond lengths