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ctest rm n_ene
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 22 Mar 2020 20:10:45 +0000
(21:10 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 22 Mar 2020 20:10:45 +0000
(21:10 +0100)
ctest/1L2Y_clust.inp
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ctest/1L2Y_wham.inp
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ctest/dfa/dfa_clust.inp
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ctest/dfa_newcorr/dfa_clust.inp
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ctest/dock_newcorr/wham.inp
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ctest/newcorr/1L2Y_clust.inp
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ctest/newcorr/1L2Y_wham.inp
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diff --git
a/ctest/1L2Y_clust.inp
b/ctest/1L2Y_clust.inp
index
3c3e198
..
0dafcd7
100644
(file)
--- a/
ctest/1L2Y_clust.inp
+++ b/
ctest/1L2Y_clust.inp
@@
-1,5
+1,5
@@
1L2Y clustering
1L2Y clustering
-nres=22 n_ene=18 ncut=0 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
+nres=22 ncut=0 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
iopt=1 temper=280 one_letter
WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
iopt=1 temper=280 one_letter
WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
diff --git
a/ctest/1L2Y_wham.inp
b/ctest/1L2Y_wham.inp
index
96c2309
..
5b763e8
100644
(file)
--- a/
ctest/1L2Y_wham.inp
+++ b/
ctest/1L2Y_wham.inp
@@
-1,4
+1,4
@@
-SEED=-3059743 n_ene=19 isampl=1 nparmset=1 nq=1 einicheck=1 &
+SEED=-3059743 isampl=1 nparmset=1 nq=1 einicheck=1 &
rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
nres=22 one_letter
XNLYIQWLKDGGPSSGRPPPSX
rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
nres=22 one_letter
XNLYIQWLKDGGPSSGRPPPSX
diff --git
a/ctest/dfa/dfa_clust.inp
b/ctest/dfa/dfa_clust.inp
index
09206df
..
00808e5
100644
(file)
--- a/
ctest/dfa/dfa_clust.inp
+++ b/
ctest/dfa/dfa_clust.inp
@@
-1,5
+1,5
@@
clustering
clustering
-nres=77 n_ene=18 ncut=0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
+nres=77 ncut=0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
iopt=1 temper=280 one_letter CONSTR_HOMOL=8
WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
iopt=1 temper=280 one_letter CONSTR_HOMOL=8
WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
diff --git
a/ctest/dfa_newcorr/dfa_clust.inp
b/ctest/dfa_newcorr/dfa_clust.inp
index
81536ad
..
dd173b1
100644
(file)
--- a/
ctest/dfa_newcorr/dfa_clust.inp
+++ b/
ctest/dfa_newcorr/dfa_clust.inp
@@
-1,5
+1,5
@@
clustering
clustering
-nres=77 n_ene=18 ncut=0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
+nres=77 ncut=0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
iopt=1 temper=280 one_letter CONSTR_HOMOL=8 tormode=2
WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 &
WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 &
iopt=1 temper=280 one_letter CONSTR_HOMOL=8 tormode=2
WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 &
WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 &
diff --git
a/ctest/dock_newcorr/wham.inp
b/ctest/dock_newcorr/wham.inp
index
0369f4d
..
ecb3575
100644
(file)
--- a/
ctest/dock_newcorr/wham.inp
+++ b/
ctest/dock_newcorr/wham.inp
@@
-1,6
+1,6
@@
isampl=1 &
SEED=-77763650 einicheck=1 rescale=2 delta=0.02 cxfile classify &
isampl=1 &
SEED=-77763650 einicheck=1 rescale=2 delta=0.02 cxfile classify &
- n_ene=19 CONSTR_HOMOL=8 tormode=2 &
+ CONSTR_HOMOL=8 tormode=2 &
BOXX=78.90 BOXY=78.90 BOXZ=78.90
nres=49 one_letter
GVVDSCCRNSCSFSTLRAYCDSXXNSLRACGPALMDMLRVACPNGFNSX
BOXX=78.90 BOXY=78.90 BOXZ=78.90
nres=49 one_letter
GVVDSCCRNSCSFSTLRAYCDSXXNSLRACGPALMDMLRVACPNGFNSX
diff --git
a/ctest/newcorr/1L2Y_clust.inp
b/ctest/newcorr/1L2Y_clust.inp
index
f7a47ba
..
cb48b9d
100644
(file)
--- a/
ctest/newcorr/1L2Y_clust.inp
+++ b/
ctest/newcorr/1L2Y_clust.inp
@@
-1,5
+1,5
@@
1L2Y clustering
1L2Y clustering
-nres=22 n_ene=18 ncut=0 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
+nres=22 ncut=0 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
iopt=1 temper=280 one_letter tormode=2
WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 &
WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 &
iopt=1 temper=280 one_letter tormode=2
WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 &
WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 &
diff --git
a/ctest/newcorr/1L2Y_wham.inp
b/ctest/newcorr/1L2Y_wham.inp
index
e339e34
..
2a4b0ae
100644
(file)
--- a/
ctest/newcorr/1L2Y_wham.inp
+++ b/
ctest/newcorr/1L2Y_wham.inp
@@
-1,4
+1,4
@@
-SEED=-3059743 n_ene=19 isampl=1 nparmset=1 nq=1 einicheck=1 tormode=2 &
+SEED=-3059743 isampl=1 nparmset=1 nq=1 einicheck=1 tormode=2 &
rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
nres=22 one_letter
XNLYIQWLKDGGPSSGRPPPSX
rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
nres=22 one_letter
XNLYIQWLKDGGPSSGRPPPSX