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
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
|
#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles closest.in first.Closest.pdb.1 closestmols.dat \
closest.tz2.truncoct.parm7 all.Closest.pdb.1 \
closest10.center2_4.crd closest10.mols.dat \
solventmask.dat wato.dat
INPUT="-i closest.in"
TESTNAME='Closest tests'
Requires netcdf maxthreads 10
UNITNAME='Closest command tests using first/all solvent atoms'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
# Test 1 - Closest, first solvent atom only
cat > closest.in <<EOF
noprogress
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc 1 1
closest 10 :1-13 first closestout closestmols.dat name CL outprefix closest
trajout first.Closest.pdb pdb nobox multi chainid " "
EOF
RunCpptraj "Closest command test using first solvent atom."
DoTest first.Closest.pdb.save first.Closest.pdb.1
DoTest closestmols.dat.save closestmols.dat
# Tell diff to ignore the VERSION line
DoTest closest.tz2.truncoct.parm7.save closest.tz2.truncoct.parm7 -I %VERSION
# Test 2 - Closest, all solvent atoms
cat > closest.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc 1 1
closest 10 :1-13
trajout all.Closest.pdb pdb nobox multi chainid " "
EOF
RunCpptraj "Closest command test using all solvent atoms."
DoTest all.Closest.pdb.save all.Closest.pdb.1
fi
# Test 3 - Closest atoms to mask center
cat > closest.in <<EOF
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc
closest 10 :2,4 center closestout closest10.mols.dat name C10
trajout closest10.center2_4.crd nobox
EOF
RunCpptraj "Closest command test, using mask center"
DoTest closest10.center2_4.crd.save closest10.center2_4.crd
DoTest closest10.mols.dat.save closest10.mols.dat
# Test 4 - Select solvent via solventmask
cat > closest.in <<EOF
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc
closest 10 :2,4 solventmask :WAT center closestout solventmask.dat name C10
EOF
RunCpptraj "Closest command test, using mask center and solvent mask"
DoTest closest10.mols.dat.save solventmask.dat
# Test 5 - Solventmask, oxygen atoms only
cat > closest.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc
closest 10 :1-13 solventmask :WAT@O closestout wato.dat name CL
EOF
RunCpptraj "Closest command test, solvent mask, water oxygen only"
DoTest wato.dat.save wato.dat
EndTest
exit 0
|
