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
56
57
|
#!/bin/bash
. ../MasterTest.sh
CleanFiles ene.in Esander.dat force.nc Edpdp.dat CpptrajEsander.parm7 NoWat.dat
TESTNAME='SANDER energy tests (long)'
Requires sanderlib netcdf long
INPUT="-i ene.in"
TestPME() {
UNITNAME='SANDER energy test, PME'
CheckFor pnetcdf maxthreads 10
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc
esander S out Esander.dat saveforces
trajout force.nc
EOF
RunCpptraj "$UNITNAME"
DoTest Esander.dat.save Esander.dat
NcTest force.nc.save force.nc -a 0.000001
fi
}
TestGB() {
cat > ene.in <<EOF
parm ../DPDP.parm7
trajin ../DPDP.nc
esander DPDP out Edpdp.dat gbsa 1
EOF
RunCpptraj "SANDER energy test, GB."
DoTest Edpdp.dat.save Edpdp.dat
}
TestStrip() {
UNITNAME="SANDER energy test after 'strip', PME."
CheckFor maxthreads 10
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc
strip :WAT
esander NoWat out NoWat.dat
EOF
RunCpptraj "$UNITNAME"
DoTest NoWat.dat.save NoWat.dat
fi
}
TestGB
TestPME
TestStrip
EndTest
exit 0
|
