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cmake compilation for cluster and wham repaired
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
readrtns.F
diff --git
a/source/cluster/wham/src-M/readrtns.F
b/source/cluster/wham/src-M/readrtns.F
index
a723920
..
4c15495
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,'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)
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(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,
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)'/
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)'/
& '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'
if (wcorr4.gt.0.0d0) then
write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
& 'between contact pairs of peptide groups'