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rm exe
[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
b27cd2d
..
3150e4e
100644
(file)
--- a/
source/wham/src/initialize_p.F
+++ b/
source/wham/src/initialize_p.F
@@
-42,7
+42,9
@@
C
igeom= 8
intin= 9
ithep= 11
igeom= 8
intin= 9
ithep= 11
+ ithep_pdb=51
irotam=12
irotam=12
+ irotam_pdb=52
itorp= 13
itordp= 23
ielep= 14
itorp= 13
itordp= 23
ielep= 14
@@
-185,6
+187,9
@@
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
@@
-326,6
+331,7
@@
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.
@@
-495,7
+501,7
@@
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))')