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Wprowadzenie do Clustrowania D-aminokwasow w polu Yi
[unres.git]
/
source
/
wham
/
src-M
/
enecalc1.F
diff --git
a/source/wham/src-M/enecalc1.F
b/source/wham/src-M/enecalc1.F
index
a7db9bf
..
8e4fa74
100644
(file)
--- a/
source/wham/src-M/enecalc1.F
+++ b/
source/wham/src-M/enecalc1.F
@@
-347,6
+347,7
@@
c------------------------------------------------------------------------------
include "COMMON.ENERGIES"
include "COMMON.COMPAR"
include "COMMON.PROT"
include "COMMON.ENERGIES"
include "COMMON.COMPAR"
include "COMMON.PROT"
+ include "COMMON.CONTACTS1"
character*64 nazwa
character*80 bxname,cxname
character*64 bprotfile_temp
character*64 nazwa
character*80 bxname,cxname
character*64 bprotfile_temp
@@
-361,6
+362,7
@@
c------------------------------------------------------------------------------
integer ilen,iroof
external ilen,iroof
integer ir,ib,iparm
integer ilen,iroof
external ilen,iroof
integer ir,ib,iparm
+ integer isecstr(maxres)
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)
write (iout,*) "bprotfile_temp ",bprotfile_temp
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)
write (iout,*) "bprotfile_temp ",bprotfile_temp
@@
-459,8
+461,12
@@
c write (iout,*) iR,ib,iparm,eini,efree
iscore=0
c write (iout,*) "Calling conf_compar",i
c call flush(iout)
iscore=0
c write (iout,*) "Calling conf_compar",i
c call flush(iout)
+ anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3)
if (indpdb.gt.0) then
call conf_compar(i,.false.,.true.)
if (indpdb.gt.0) then
call conf_compar(i,.false.,.true.)
+c else
+c call elecont(.false.,ncont,icont,nnt,nct)
+c call secondary2(.false.,.false.,ncont,icont,isecstr)
endif
c write (iout,*) "Exit conf_compar",i
c call flush(iout)
endif
c write (iout,*) "Exit conf_compar",i
c call flush(iout)