-
Notifications
You must be signed in to change notification settings - Fork 7
/
Copy pathreweight-2d.sh
executable file
·55 lines (44 loc) · 3.71 KB
/
reweight-2d.sh
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
#!/bin/bash
dir_codes=~/codes/python/amd-2d-reweight
Emax=$1
cutoff=$2
binx=$3
biny=$4
data=$5
T=$6
echo "Usage: reweight-2d.sh $Emax $cutoff $binx $biny $data $T"
if [ -f weights.dat ]; then
echo "python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job amdweight_CE -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job amdweight_CE -weight weights.dat | tee -a reweight_variable.log
mv -v pmf-c1-$data.xvg pmf-2D-c1-$data-reweight-discx$binx-discy$biny.xvg
mv -v pmf-c2-$data.xvg pmf-2D-c2-$data-reweight-discx$binx-discy$biny.xvg
mv -v pmf-c3-$data.xvg pmf-2D-c3-$data-reweight-discx$binx-discy$biny.xvg
mv -v 2D_Free_energy_surface.png pmf-2D-$data-reweight-CE2-discx$binx-discy$biny.png
echo "python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job noweight" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job noweight | tee -a reweight_variable.log
mv -v pmf-$data.xvg pmf-2D-$data-noweight-discx$binx-discy$biny.xvg
mv -v 2D_Free_energy_surface.png pmf-2D-$data-noweight-discx$binx-discy$biny.png
else
echo "python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job noweight" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job noweight | tee -a reweight_variable.log
mv -v pmf-$data.xvg pmf-2D-$data-noweight-discx$binx-discy$biny.xvg
mv -v 2D_Free_energy_surface.png pmf-2D-$data-noweight-discx$binx-discy$biny.png
fi # weights.dat
if [ -f exist.dat ]; then
echo "exist.dat"
echo "python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job amdweight -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job amdweight -weight weights.dat | tee -a reweight_variable.log
mv -v pmf-$data.xvg pmf-2D-$data-reweight-exp-discx$binx-discy$biny.xvg
mv -v 2D_Free_energy_surface.png pmf-2D-$data-reweight-exp-discx$binx-discy$biny.png
echo "python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job histo -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job histo -weight weights.dat | tee -a reweight_variable.log
mv -v histo-$data.xvg histo-2D-$data-discx$binx-discy$biny.dat.xvg
echo "python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job noweight" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job noweight | tee -a reweight_variable.log
mv -v pmf-$data.xvg pmf-2D-$data-noweight-discx$binx-discy$biny.xvg
mv -v 2D_Free_energy_surface.png pmf-2D-$data-noweight-discx$binx-discy$biny.png
echo "python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job amd_dV -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-2D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -job amd_dV -weight weights.dat | tee -a reweight_variable.log
mv -v dV-stat-2D-$data.xvg dV-stat-2D-$data-reweight-discx$binx-discy$biny.xvg
mv -v dV-anharm-2D-$data.xvg dV-anharm-2D-$data-reweight-discx$binx-discy$biny.xvg
fi