X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2FCOMMON.LOCAL;fp=source%2Funres%2Fsrc_MD-M-newcorr%2FCOMMON.LOCAL;h=9f0627bfed4248d273265e3947602da1cf7e7a20;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git

diff --git a/source/unres/src_MD-M-newcorr/COMMON.LOCAL b/source/unres/src_MD-M-newcorr/COMMON.LOCAL
new file mode 100644
index 0000000..9f0627b
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+++ b/source/unres/src_MD-M-newcorr/COMMON.LOCAL
@@ -0,0 +1,61 @@
+      double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
+     &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
+      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),
+     &  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),
+     &    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
+      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
+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,
+     & 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),
+     & iphi1_displ(0:max_fg_procs-1),iphi1_count(0:max_fg_procs-1),
+     & ivec_displ(0:max_fg_procs-1),ivec_count(0:max_fg_procs-1),
+     & iset_displ(0:max_fg_procs-1),iset_count(0:max_fg_procs-1),
+     & 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,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,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
+      common /invlen/ vbld_inv(maxres2)