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 (executable)
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 (file)
--- 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 (file)
Binary files a/source/cluster/wham/src-M/readrtns.o and b/source/cluster/wham/src-M/readrtns.o differ