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
|
#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles spam.in spam.dat spam.info spampure.dat test.mdcrd summary.dat
# Check libraries
TESTNAME='SPAM tests'
Requires netcdf maxthreads 10
INPUT="spam.in"
# SPAM test
TOP='../tz2.truncoct.parm7'
if [ -z "$DO_PARALLEL" ] ; then
cat > spam.in <<EOF
trajin ../tz2.truncoct.nc
autoimage
spam peaks.xyz name SPAM cut 12.0 info spam.info out spam.dat reorder \
summary summary.dat
trajout test.mdcrd onlyframes 1-2
EOF
RunCpptraj "SPAM Test"
DoTest summary.dat.save summary.dat
DoTest test.mdcrd.save test.mdcrd
DoTest spam.info.save spam.info
DoTest spam.dat.save spam.dat
else
# onlyframes option not supported in parallel
cat > spam.in <<EOF
trajin ../tz2.truncoct.nc
autoimage
spam peaks.xyz name SPAM cut 12.0 info spam.info out spam.dat reorder \
summary summary.dat
EOF
RunCpptraj "SPAM Test"
DoTest summary.dat.save summary.dat
DoTest spam.info.save spam.info
DoTest spam.dat.save spam.dat
fi
# Pure water test
TOP="../spcbox.parm7"
cat > spam.in << EOF
trajin ../spcbox.nc
spam purewater name SPAM cut 12.0 out spampure.dat
EOF
RunCpptraj "SPAM Pure Solvent Test"
DoTest spampure.dat.save spampure.dat
EndTest
exit 0
|
