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correction for idihconstr_end_homo, no differ in wham now
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 19 Jun 2016 14:35:49 +0000
(16:35 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 19 Jun 2016 14:35:49 +0000
(16:35 +0200)
source/cluster/wham/src-M/initialize_p.F
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source/cluster/wham/src/initialize_p.F
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source/unres/src_MD-M/initialize_p.F
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source/unres/src_MD/initialize_p.F
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source/wham/src-M/initialize_p.F
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source/wham/src/enecalc1.F
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source/wham/src/initialize_p.F
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diff --git
a/source/cluster/wham/src-M/initialize_p.F
b/source/cluster/wham/src-M/initialize_p.F
index
1c83869
..
7ba7226
100644
(file)
--- a/
source/cluster/wham/src-M/initialize_p.F
+++ b/
source/cluster/wham/src-M/initialize_p.F
@@
-635,7
+635,7
@@
c include 'COMMON.SETUP'
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
- idihconstr_end_homo=lim_dih+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
diff --git
a/source/cluster/wham/src/initialize_p.F
b/source/cluster/wham/src/initialize_p.F
index
e8eac93
..
27eb0ba
100644
(file)
--- a/
source/cluster/wham/src/initialize_p.F
+++ b/
source/cluster/wham/src/initialize_p.F
@@
-605,7
+605,7
@@
c include 'COMMON.SETUP'
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
- idihconstr_end_homo=lim_dih+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
diff --git
a/source/unres/src_MD-M/initialize_p.F
b/source/unres/src_MD-M/initialize_p.F
index
570600a
..
91a8b83
100644
(file)
--- a/
source/unres/src_MD-M/initialize_p.F
+++ b/
source/unres/src_MD-M/initialize_p.F
@@
-1503,7
+1503,7
@@
cd & " lim_dih",lim_dih
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
- idihconstr_end_homo=lim_dih+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
diff --git
a/source/unres/src_MD/initialize_p.F
b/source/unres/src_MD/initialize_p.F
index
53a90bf
..
2b88edf
100644
(file)
--- a/
source/unres/src_MD/initialize_p.F
+++ b/
source/unres/src_MD/initialize_p.F
@@
-1431,7
+1431,7
@@
cd & " lim_dih",lim_dih
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
- idihconstr_end_homo=lim_dih+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
diff --git
a/source/wham/src-M/initialize_p.F
b/source/wham/src-M/initialize_p.F
index
3f5f299
..
06e556e
100644
(file)
--- a/
source/wham/src-M/initialize_p.F
+++ b/
source/wham/src-M/initialize_p.F
@@
-647,7
+647,7
@@
c include 'COMMON.SETUP'
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
- idihconstr_end_homo=lim_dih+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
diff --git
a/source/wham/src/enecalc1.F
b/source/wham/src/enecalc1.F
index
86caa26
..
615fe96
100644
(file)
--- a/
source/wham/src/enecalc1.F
+++ b/
source/wham/src/enecalc1.F
@@
-217,9
+217,11
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+#define DEBUG
#ifdef DEBUG
call enerprint(energia(0),fT)
#endif
#ifdef DEBUG
call enerprint(energia(0),fT)
#endif
+#undef DEBUG
#ifdef DEBUG
write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),
#ifdef DEBUG
write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),
diff --git
a/source/wham/src/initialize_p.F
b/source/wham/src/initialize_p.F
index
11bf4ab
..
8ca4c0b
100644
(file)
--- a/
source/wham/src/initialize_p.F
+++ b/
source/wham/src/initialize_p.F
@@
-611,7
+611,7
@@
c include 'COMMON.SETUP'
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
link_start_homo=1
link_end_homo=lim_odl
idihconstr_start_homo=nnt+3
- idihconstr_end_homo=lim_dih+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,