From 664d098805ceaaa6b181c20f9cb08f3cda070adf Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 5 Nov 2013 19:35:49 +0100 Subject: [PATCH] Debug part 7 --- source/cluster/wham/src/COMMON.LOCAL | 28 +++++++++++++++++----------- source/wham/src/include_unres/COMMON.LOCAL | 28 +++++++++++++++++----------- 2 files changed, 34 insertions(+), 22 deletions(-) diff --git a/source/cluster/wham/src/COMMON.LOCAL b/source/cluster/wham/src/COMMON.LOCAL index 5a00bb2..9239c9f 100644 --- a/source/cluster/wham/src/COMMON.LOCAL +++ b/source/cluster/wham/src/COMMON.LOCAL @@ -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, diff --git a/source/wham/src/include_unres/COMMON.LOCAL b/source/wham/src/include_unres/COMMON.LOCAL index 5a00bb2..9239c9f 100644 --- a/source/wham/src/include_unres/COMMON.LOCAL +++ b/source/wham/src/include_unres/COMMON.LOCAL @@ -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, -- 1.7.9.5