From b0b9ebc44c9760d964bf33cc8c3a45b2e477be58 Mon Sep 17 00:00:00 2001 From: Adam Kazimierz Sieradzan Date: Tue, 31 Jul 2012 07:12:37 -0400 Subject: [PATCH] poprawka clustrowania z potencjalami wsccor (zle czytanie wagi) --- bin/wham/wham_ifort_MPICH_GAB.exe | Bin 2816175 -> 2816175 bytes source/cluster/wham/src/readrtns.F | 6 ++++-- source/wham/src/cinfo.f | 6 +++--- 3 files changed, 7 insertions(+), 5 deletions(-) diff --git a/bin/wham/wham_ifort_MPICH_GAB.exe b/bin/wham/wham_ifort_MPICH_GAB.exe index dcab164fb4de63a8eb45dc8e6c57bce1c68bdb24..4e65a3beafe7bf68c8df096e56c0dd570ec893d2 100755 GIT binary patch delta 157 zcmWN=OAf(M7=Y1~dcW0MalKuGMsr1?OE9(tGt6E!uSG(xcCS;miGKYoC0z`>>sJcu}YDs*JC8 khrl<1Io>1Bl_NQp6RG4>&g5J!{E)M?PfqD7kyU3&BxFpTYwHoWAk?Wbv-E@ySTU6prG lt{?b*;O-xxW6O~o%ZXHSDra&o7jh|AaxFJfC!w?5z5mV-GR6P^ diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F index c565129..8e63ff8 100644 --- a/source/cluster/wham/src/readrtns.F +++ b/source/cluster/wham/src/readrtns.F @@ -125,6 +125,7 @@ C Read weights of the subsequent energy terms. call reada(weightcard,'SCALSCP',scalscp,1.0d0) call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) + call reada(weightcard,'WSCCOR',wsccor,1.0D0) if (index(weightcard,'SOFT').gt.0) ipot=6 C 12/1/95 Added weight for the multi-body term WCORR call reada(weightcard,'WCORRH',wcorr,1.0D0) @@ -149,7 +150,7 @@ C 12/1/95 Added weight for the multi-body term WCORR weights(18)=scal14 write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3, - & wturn4,wturn6 + & wturn4,wturn6,wsccor 10 format (/'Energy-term weights (unscaled):'// & 'WSCC= ',f10.6,' (SC-SC)'/ & 'WSCP= ',f10.6,' (SC-p)'/ @@ -167,7 +168,8 @@ C 12/1/95 Added weight for the multi-body term WCORR & 'WCORR6= ',f10.6,' (multi-body 6th order)'/ & 'WTURN3= ',f10.6,' (turns, 3rd order)'/ & 'WTURN4= ',f10.6,' (turns, 4th order)'/ - & 'WTURN6= ',f10.6,' (turns, 6th order)') + & 'WTURN6= ',f10.6,' (turns, 6th order)'/ + & 'WSCCOR= ',f10.6,' (SC-backbone torsinal correalations)') if (wcorr4.gt.0.0d0) then write (iout,'(/2a/)') 'Local-electrostatic type correlation ', & 'between contact pairs of peptide groups' diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f index 90d76b4..805bab5 100644 --- a/source/wham/src/cinfo.f +++ b/source/wham/src/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 4196011 1 +C 0 4196011 4 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.4196011 build 1' - write(iout,*)'compiled Wed Jul 18 05:55:04 2012' + write(iout,*)'Version 0.4196011 build 4' + write(iout,*)'compiled Tue Jul 31 06:13:39 2012' write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' -- 1.7.9.5