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ctest ref files and values
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 11 Apr 2020 15:17:25 +0000
(17:17 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 11 Apr 2020 15:17:25 +0000
(17:17 +0200)
ctest/dfa_newcorr/dfa_wham.cx
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ctest/dfa_newcorr/dfa_wham.inp
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ctest/dfa_newcorr/remd_dfa_MD000.cx
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ctest/dfa_newcorr/wham_check.sh
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ctest/newcorr/prota_unres_energy_check_mult.sh
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diff --git
a/ctest/dfa_newcorr/dfa_wham.cx
b/ctest/dfa_newcorr/dfa_wham.cx
index
3586a6f
..
163bea2
100644
(file)
Binary files a/ctest/dfa_newcorr/dfa_wham.cx and b/ctest/dfa_newcorr/dfa_wham.cx differ
diff --git
a/ctest/dfa_newcorr/dfa_wham.inp
b/ctest/dfa_newcorr/dfa_wham.inp
index
f01ff92
..
cf95ea8
100644
(file)
--- a/
ctest/dfa_newcorr/dfa_wham.inp
+++ b/
ctest/dfa_newcorr/dfa_wham.inp
@@
-1,4
+1,4
@@
-SEED=-3059743 isampl=1 nparmset=1 nq=1 einicheck=1 &
+SEED=-3059743 isampl=1 nparmset=1 nq=1 classify einicheck=1 &
rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8 tormode=2
WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0 &
nres=77 one_letter
rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8 tormode=2
WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0 &
nres=77 one_letter
@@
-40,3
+40,5
@@
NR=1 TEMP= 390.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
KH= 0.0 Q0= 0.0
nfile_cx=1 rec_start=2 rec_end=200 totraj=8
remd_dfa_MD000
KH= 0.0 Q0= 0.0
nfile_cx=1 rec_start=2 rec_end=200 totraj=8
remd_dfa_MD000
+pdbref
+model01.pdb
diff --git
a/ctest/dfa_newcorr/remd_dfa_MD000.cx
b/ctest/dfa_newcorr/remd_dfa_MD000.cx
index
a9aedc7
..
3a240bf
100644
(file)
Binary files a/ctest/dfa_newcorr/remd_dfa_MD000.cx and b/ctest/dfa_newcorr/remd_dfa_MD000.cx differ
diff --git
a/ctest/dfa_newcorr/wham_check.sh
b/ctest/dfa_newcorr/wham_check.sh
index
203ca2a
..
d438492
100755
(executable)
--- a/
ctest/dfa_newcorr/wham_check.sh
+++ b/
ctest/dfa_newcorr/wham_check.sh
@@
-25,15
+25,15
@@
echo 'average rms for T<260 ' $rms
error=1
fi
error=1
fi
- if [ `echo "a=$max-242;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-311;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
echo 'ERROR wrong T max of Cv(T) by more than 10 K'
error=1
fi
echo 'ERROR wrong T max of Cv(T) by more than 10 K'
error=1
fi
-# if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
-# echo 'ERROR wrong average rms for T<260 by more than 0.2'
-# error=1
-# fi
+ if [ `echo "a=$rms-1.7;if(0>a)a*=-1;a>0.5"|bc -l` != "0" ]; then
+ echo 'ERROR wrong average rms for T<260 by more than 0.5'
+ error=1
+ fi
if [ "$error" != "0" ];then
exit 1
if [ "$error" != "0" ];then
exit 1
diff --git
a/ctest/newcorr/prota_unres_energy_check_mult.sh
b/ctest/newcorr/prota_unres_energy_check_mult.sh
index
83b3c32
..
b1da84b
100755
(executable)
--- a/
ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/
ctest/newcorr/prota_unres_energy_check_mult.sh
@@
-57,7
+57,7
@@
elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
fi
elif [ "$1" == "1l2y_micro" ]; then
fi
elif [ "$1" == "1l2y_micro" ]; then
- refe="181.172"
+ refe="190.0"
stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
array=(${stat// / })
echo 'average total energy ' ${array[0]}
stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
array=(${stat// / })
echo 'average total energy ' ${array[0]}
@@
-66,8
+66,8
@@
elif [ "$1" == "1l2y_micro" ]; then
./matplotlib_plot.py $file_stat
echo "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
./matplotlib_plot.py $file_stat
echo "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
- if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then
- echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0"
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 10.0"
exit 1
elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
echo 'standard deviation greater than 0.40'
exit 1
elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
echo 'standard deviation greater than 0.40'
@@
-167,7
+167,7
@@
elif [ "$1" == "1DKZcut-min" ]; then
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-2024.867" # - expected total energy
+ expectenergy="-798.6372" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
@@
-188,7
+188,7
@@
elif [ "$1" == "1DKZcut-micro" ]; then
elif [ "$1" == "1ei0_min" ]; then
extremediff="20.0" # extreme energy difference, comething went terribly wrong
elif [ "$1" == "1ei0_min" ]; then
extremediff="20.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-47.0619" # - expected total energy
+ expectenergy="-254.0128" # - expected total energy
cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
refe="254.013"
cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
refe="254.013"