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
|
#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles PerResRMSD.agr cpptraj.in test.dat perresavg.dat center.agr
TESTNAME='Per-residue RMSD tests'
Requires netcdf maxthreads 10
INPUT="-i cpptraj.in"
# Test 1
cat > cpptraj.in <<EOF
parm ../tz2.truncoct.parm7
reference ../tz2.truncoct.nc 1
trajin ../tz2.truncoct.nc
rmsd :2-11 refindex 0 perres perresout PerResRMSD.agr
EOF
RunCpptraj "Per-Residue RMSD Test."
DoTest PerResRMSD.agr.save PerResRMSD.agr
# Test 2
UNITNAME='Per-Residue RMSD Test with averaging'
CheckFor maxthreads 3
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
parm ../tz2.truncoct.parm7
reference ../tz2.truncoct.nc 1
trajin ../tz2.truncoct.nc 2 4
rmsd R2-11 :2-11 refindex 0 perres perresavg perresavg.dat
EOF
RunCpptraj "$UNITNAME"
DoTest perresavg.dat.save perresavg.dat
fi
# Test 3
cat > cpptraj.in <<EOF
parm ../tz2.truncoct.parm7
reference ../tz2.truncoct.nc 1
trajin ../tz2.truncoct.nc
rmsd :2-11 refindex 0 perres perresout center.agr range 1 perrescenter
EOF
RunCpptraj "Per-Residue RMSD Test with residue centering."
DoTest center.agr.save center.agr
EndTest
exit 0
|
