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wham SAXS cutoff
[unres.git]
/
source
/
unres
/
src_MD-M
/
mcm.F
diff --git
a/source/unres/src_MD-M/mcm.F
b/source/unres/src_MD-M/mcm.F
index
7f839f4
..
09d00f5
100644
(file)
--- a/
source/unres/src_MD-M/mcm.F
+++ b/
source/unres/src_MD-M/mcm.F
@@
-110,6
+110,8
@@
crc include 'COMMON.DEFORM1'
double precision varia(maxvar),varold(maxvar),elowest,eold,
& przes(3),obr(3,3)
double precision energia(0:n_ene)
double precision varia(maxvar),varold(maxvar),elowest,eold,
& przes(3),obr(3,3)
double precision energia(0:n_ene)
+ double precision coord1(maxres,3)
+
C---------------------------------------------------------------------------
C Initialize counters.
C---------------------------------------------------------------------------
C Initialize counters.
@@
-170,7
+172,7
@@
C Minimize the energy of the first conformation.
call enerprint(energia(0))
endif
if (refstr) then
call enerprint(energia(0))
endif
if (refstr) then
- call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes,
+ call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup,1),nsup,przes,
& obr,non_conv)
rms=dsqrt(rms)
call contact(.false.,ncont,icont,co)
& obr,non_conv)
rms=dsqrt(rms)
call contact(.false.,ncont,icont,co)
@@
-325,7
+327,7
@@
C Check against conformation repetitions.
if (refstr) then
call var_to_geom(nvar,varia)
call chainbuild
if (refstr) then
call var_to_geom(nvar,varia)
call chainbuild
- call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),
+ call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup,1),
& nsup,przes,obr,non_conv)
rms=dsqrt(rms)
call contact(.false.,ncont,icont,co)
& nsup,przes,obr,non_conv)
rms=dsqrt(rms)
call contact(.false.,ncont,icont,co)