-
Notifications
You must be signed in to change notification settings - Fork 7
/
Copy pathreweight-3d.sh
executable file
·56 lines (44 loc) · 3.45 KB
/
reweight-3d.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
55
#!/bin/bash
dir_codes=~/codes/python/amd-2d-reweight
Emax=$1
cutoff=$2
binx=$3
biny=$4
binz=$5
data=$6
T=$7
echo "Usage: reweight-3d.sh $Emax $cutoff $binx $biny $binz $data $T"
# tryp
rb=7.5 # 6
ru=7.5 # 12
# CD
# rb=7.5 # 6
# ru=7.5 # 12
if [ -f weights.dat ]; then
echo "python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job amdweight_CE -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job amdweight_CE -weight weights.dat | tee -a reweight_variable.log
mv -v pmf-c1-$data.xvg pmf-3D-c1-$data-reweight-discx$binx-discy$biny-discz$binz.xvg
mv -v pmf-c2-$data.xvg pmf-3D-c2-$data-reweight-discx$binx-discy$biny-discz$binz.xvg
mv -v pmf-c3-$data.xvg pmf-3D-c3-$data-reweight-discx$binx-discy$biny-discz$binz.xvg
# mv -v 3D_Free_energy_surface.png pmf-3D-$data-reweight-CE2-discx$binx-discy$biny-discz$binz.png
fi # weights.dat
if [ -f exist.dat ]; then
echo "exist.dat"
echo "python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job noweight" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job noweight | tee -a reweight_variable.log
mv -v pmf-$data.xvg pmf-3D-$data-noweight-discx$binx-discy$biny-discz$binz.xvg
mv -v 3D_Free_energy_surface.png pmf-3D-$data-noweight-discx$binx-discy$biny-discz$binz.png
if [ -f weights.dat ]; then
echo "python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job amdweight -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job amdweight -weight weights.dat | tee -a reweight_variable.log
mv -v pmf-$data.xvg pmf-3D-$data-reweight-exp-discx$binx-discy$biny-discz$binz.xvg
mv -v 3D_Free_energy_surface.png pmf-3D-$data-reweight-exp-discx$binx-discy$biny-discz$binz.png
echo "python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job histo -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job histo -weight weights.dat | tee -a reweight_variable.log
mv -v histo-$data.xvg histo-3D-$data-discx$binx-discy$biny-discz$binz.dat.xvg
echo "python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job amd_dV -weight weights.dat" | tee -a reweight_variable.log
python $dir_codes/PyReweighting-3D.py -input $data -T $T -Emax $Emax -cutoff $cutoff -discX $binx -discY $biny -discZ $binz -lig_dG True -rb $rb -ru $ru -job amd_dV -weight weights.dat | tee -a reweight_variable.log
mv -v dV-stat-3D-$data.xvg dV-stat-3D-$data-reweight-discx$binx-discy$biny-discz$binz.xvg
mv -v dV-anharm-3D-$data.xvg dV-anharm-3D-$data-reweight-discx$binx-discy$biny-discz$binz.xvg
fi # weights.dat
fi