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
|
#!/bin/bash
. ../MasterTest.sh
CleanFiles ptraj.in unwrap.crd unwrap.ortho.crd
TESTNAME='Unwrap tests'
Requires netcdf notparallel
INPUT="ptraj.in"
TOP="../tz2.truncoct.parm7"
cat > ptraj.in <<EOF
trajin ../tz2.truncoct.nc 1 2
unwrap
trajout unwrap.crd title "Test"
EOF
RunCpptraj "Unwrap non-orthogonal test"
DoTest unwrap.crd.save unwrap.crd
TOP="../tz2.ortho.parm7"
cat > ptraj.in <<EOF
trajin ../tz2.ortho.nc 1 2
unwrap
trajout unwrap.ortho.crd title "Test"
EOF
RunCpptraj "Unwrap orthogonal test"
DoTest unwrap.ortho.crd.save unwrap.ortho.crd
EndTest
exit 0
|
