From 1b76b225949d1e5aee84ab9e279cfe172c37454c Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 5 Nov 2013 20:07:23 +0100 Subject: [PATCH] Debug cd 7 --- source/cluster/wham/src/include_unres/COMMON.LOCAL | 34 ++++++++++++-------- 1 file changed, 20 insertions(+), 14 deletions(-) diff --git a/source/cluster/wham/src/include_unres/COMMON.LOCAL b/source/cluster/wham/src/include_unres/COMMON.LOCAL index b31a487..9239c9f 100644 --- a/source/cluster/wham/src/include_unres/COMMON.LOCAL +++ b/source/cluster/wham/src/include_unres/COMMON.LOCAL @@ -2,7 +2,7 @@ & 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 + & iphi_start,iphi_end,itau_start,itau_end 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), @@ -10,17 +10,23 @@ C Parameters of the virtual-bond-angle probability distribution &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) + & 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, @@ -28,11 +34,11 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending 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 Virtual-bond lenghts common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0 common /indices/ loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end + & iphi_start,iphi_end,itau_start,itau_end C Inverses of the actual virtual bond lengths common /invlen/ vbld_inv(maxres2) -- 1.7.9.5