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Dodanie dynamic disulfide to WHAM
[unres.git]
/
source
/
wham
/
src
/
initialize_p.F
diff --git
a/source/wham/src/initialize_p.F
b/source/wham/src/initialize_p.F
index
7ca29e0
..
bd617ee
100644
(file)
--- a/
source/wham/src/initialize_p.F
+++ b/
source/wham/src/initialize_p.F
@@
-159,6
+159,9
@@
C Initialize the bridge arrays
ihpb(i)=0
jhpb(i)=0
enddo
ihpb(i)=0
jhpb(i)=0
enddo
+ do i=1,maxres
+ dyn_ss_mask(i)=.false.
+ enddo
C
C Initialize timing.
C
C
C Initialize timing.
C
@@
-296,6
+299,7
@@
cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
+ if (dyn_ss) go to 10
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
@@
-465,7
+469,7
@@
cd write (iout,*) 'i.gt.nct-iscp'
endif
enddo ! i
#endif
endif
enddo ! i
#endif
- if (lprint) then
+ if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
write (iout,'(i3,2(2x,2i3))')
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
write (iout,'(i3,2(2x,2i3))')