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correction to the last commit - cleaning of homo restraints
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 11 Jun 2016 17:25:58 +0000
(19:25 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 11 Jun 2016 17:25:58 +0000
(19:25 +0200)
source/cluster/wham/src-M/readrtns.F
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source/cluster/wham/src/readrtns.F
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source/unres/src_MD-M/readrtns_CSA.F
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source/unres/src_MD/readrtns.F
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source/wham/src-M/molread_zs.F
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source/wham/src/molread_zs.F
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diff --git
a/source/cluster/wham/src-M/readrtns.F
b/source/cluster/wham/src-M/readrtns.F
index
8895326
..
2573b96
100644
(file)
--- a/
source/cluster/wham/src-M/readrtns.F
+++ b/
source/cluster/wham/src-M/readrtns.F
@@
-1347,8
+1347,13
@@
c
liiflag=.false.
iistart=ii
endif
liiflag=.false.
iistart=ii
endif
- if (ii_in_use(ii).ne.0.and..not.liiflag) then
- iishift=ii-iistart
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
diff --git
a/source/cluster/wham/src/readrtns.F
b/source/cluster/wham/src/readrtns.F
index
983a691
..
4051df0
100644
(file)
--- a/
source/cluster/wham/src/readrtns.F
+++ b/
source/cluster/wham/src/readrtns.F
@@
-1291,8
+1291,13
@@
c
liiflag=.false.
iistart=ii
endif
liiflag=.false.
iistart=ii
endif
- if (ii_in_use(ii).ne.0.and..not.liiflag) then
- iishift=ii-iistart
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
diff --git
a/source/unres/src_MD-M/readrtns_CSA.F
b/source/unres/src_MD-M/readrtns_CSA.F
index
bcd749f
..
2eb63d1
100644
(file)
--- a/
source/unres/src_MD-M/readrtns_CSA.F
+++ b/
source/unres/src_MD-M/readrtns_CSA.F
@@
-2883,8
+2883,13
@@
c
liiflag=.false.
iistart=ii
endif
liiflag=.false.
iistart=ii
endif
- if (ii_in_use(ii).ne.0.and..not.liiflag) then
- iishift=ii-iistart
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
diff --git
a/source/unres/src_MD/readrtns.F
b/source/unres/src_MD/readrtns.F
index
2c65cbb
..
1d75b9a
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-3060,8
+3060,13
@@
c
liiflag=.false.
iistart=ii
endif
liiflag=.false.
iistart=ii
endif
- if (ii_in_use(ii).ne.0.and..not.liiflag) then
- iishift=ii-iistart
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
diff --git
a/source/wham/src-M/molread_zs.F
b/source/wham/src-M/molread_zs.F
index
808ee72
..
8cf7f64
100644
(file)
--- a/
source/wham/src-M/molread_zs.F
+++ b/
source/wham/src-M/molread_zs.F
@@
-696,8
+696,13
@@
c
liiflag=.false.
iistart=ii
endif
liiflag=.false.
iistart=ii
endif
- if (ii_in_use(ii).ne.0.and..not.liiflag) then
- iishift=ii-iistart
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
diff --git
a/source/wham/src/molread_zs.F
b/source/wham/src/molread_zs.F
index
0a46e85
..
5f2a4de
100644
(file)
--- a/
source/wham/src/molread_zs.F
+++ b/
source/wham/src/molread_zs.F
@@
-864,8
+864,13
@@
c
liiflag=.false.
iistart=ii
endif
liiflag=.false.
iistart=ii
endif
- if (ii_in_use(ii).ne.0.and..not.liiflag) then
- iishift=ii-iistart
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)
liiflag=.true.
do ki=iistart,lim_odl-iishift
ires_homo(ki)=ires_homo(ki+iishift)