From: Adam Kazimierz Sieradzan Date: Tue, 30 Oct 2012 11:33:45 +0000 (-0400) Subject: dodanie czytania wagi wsccor do clustrowania-M X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=6292be95a3cb531e3b57159950e97b0262740331 dodanie czytania wagi wsccor do clustrowania-M --- diff --git a/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe b/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe index 0ff0820..8603087 100755 Binary files a/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe and b/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe differ diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F index 1b4c911..a832e50 100644 --- a/source/cluster/wham/src-M/readrtns.F +++ b/source/cluster/wham/src-M/readrtns.F @@ -115,6 +115,7 @@ C Read weights of the subsequent energy terms. call reada(weightcard,'WTURN4',wturn4,1.0D0) call reada(weightcard,'WTURN6',wturn6,1.0D0) call reada(weightcard,'WSTRAIN',wstrain,1.0D0) + call reada(weightcard,'WSCCOR',wsccor,1.0D0) call reada(weightcard,'WBOND',wbond,1.0D0) call reada(weightcard,'WTOR',wtor,1.0D0) call reada(weightcard,'WTORD',wtor_d,1.0D0) @@ -146,9 +147,10 @@ C 12/1/95 Added weight for the multi-body term WCORR weights(16)=wvdwpp weights(17)=wbond weights(18)=scal14 + weights(19)=wsccor 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)'/ @@ -166,7 +168,9 @@ 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/cluster/wham/src-M/readrtns.o b/source/cluster/wham/src-M/readrtns.o index b97ec1c..97c692b 100644 Binary files a/source/cluster/wham/src-M/readrtns.o and b/source/cluster/wham/src-M/readrtns.o differ