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Adam's wham update
[unres.git]
/
source
/
wham
/
src-HCD
/
initialize_p.F
diff --git
a/source/wham/src-HCD/initialize_p.F
b/source/wham/src-HCD/initialize_p.F
index
baf3aa2
..
0cf093a
100644
(file)
--- a/
source/wham/src-HCD/initialize_p.F
+++ b/
source/wham/src-HCD/initialize_p.F
@@
-22,6
+22,7
@@
C
include "COMMON.NAMES"
include "COMMON.TIME1"
include "COMMON.TORCNSTR"
include "COMMON.NAMES"
include "COMMON.TIME1"
include "COMMON.TORCNSTR"
+ include "COMMON.SETUP"
C
C The following is just to define auxiliary variables used in angle conversion
C
C
C The following is just to define auxiliary variables used in angle conversion
C
@@
-183,7
+184,7
@@
C Initialize the bridge arrays
do i=1,maxss
iss(i)=0
enddo
do i=1,maxss
iss(i)=0
enddo
- do i=1,maxdim
+ do i=1,maxdim_cont
dhpb(i)=0.0D0
enddo
do i=1,maxres
dhpb(i)=0.0D0
enddo
do i=1,maxres
@@
-237,6
+238,7
@@
C Set timers and counters for the respective routines
n_viol = 0
n_gviol = 0
n_map = 0
n_viol = 0
n_gviol = 0
n_map = 0
+ nfgtasks = 1
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
@@
-304,7
+306,7
@@
c-------------------------------------------------------------------------
! 15 16 17 18 19 20 21
& "WHPB ","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
! 22 23 24 25 26 27 28
! 15 16 17 18 19 20 21
& "WHPB ","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
! 22 23 24 25 26 27 28
- & "WLIPTRAN","WAFM","WTHETC","WSHIELD","WSAXS","WHOMO","WDFAD",
+ & "WLT ","WAFM","WTHETC","WSHIELD","WSAXS","WHOMO","WDFAD",
! 29 30 31
& "WDFAT","WDFAN","WDFAB"/
data ww0 /
! 29 30 31
& "WDFAT","WDFAN","WDFAB"/
data ww0 /
@@
-396,7
+398,7
@@
c---------------------------------------------------------------------------
include 'COMMON.IOUNITS'
include "COMMON.TORCNSTR"
logical scheck,lprint
include 'COMMON.IOUNITS'
include "COMMON.TORCNSTR"
logical scheck,lprint
- lprint=.false.
+ lprint=.true.
do i=1,maxres
nint_gr(i)=0
nscp_gr(i)=0
do i=1,maxres
nint_gr(i)=0
nscp_gr(i)=0