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Merge branch 'devel' of mmka:unres into devel
[unres.git]
/
source
/
cluster
/
wham
/
src
/
initialize_p.F
diff --git
a/source/cluster/wham/src/initialize_p.F
b/source/cluster/wham/src/initialize_p.F
index
06e7b0b
..
f8b9426
100644
(file)
--- a/
source/cluster/wham/src/initialize_p.F
+++ b/
source/cluster/wham/src/initialize_p.F
@@
-155,6
+155,9
@@
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
@@
-291,6
+294,7
@@
cd & (ihpb(i),jhpb(i),i=1,nss)
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.
+ if (dyn_ss) go to 10
jj=jhpb(ii)-nres
goto 10
endif
jj=jhpb(ii)-nres
goto 10
endif
@@
-475,6
+479,9
@@
C Partition local interactions
call int_bounds(nct-nnt-2,iphi_start,iphi_end)
iphi_start=iphi_start+nnt+2
iphi_end=iphi_end+nnt+2
call int_bounds(nct-nnt-2,iphi_start,iphi_end)
iphi_start=iphi_start+nnt+2
iphi_end=iphi_end+nnt+2
+ call int_bounds(nres-3,itau_start,itau_end)
+ itau_start=itau_start+3
+ itau_end=itau_end+3
if (lprint) then
write (iout,*) 'Processor:',MyID,
& ' loc_start',loc_start,' loc_end',loc_end,
if (lprint) then
write (iout,*) 'Processor:',MyID,
& ' loc_start',loc_start,' loc_end',loc_end,
@@
-498,6
+505,9
@@
C Partition local interactions
ithet_end=nres
iphi_start=nnt+3
iphi_end=nct
ithet_end=nres
iphi_start=nnt+3
iphi_end=nct
+ itau_start=4
+ itau_end=nres
+
#endif
return
end
#endif
return
end