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
|
#!/bin/bash
. ../MasterTest.sh
CleanFiles pw.in pair.dat energy.dat avg.dat map.elec.gnu map.vdw.gnu \
ref.ene.pdb ref.cut.mol2.*.mol2.? ndptcs.dat ndptcs.ene.dat
TESTNAME='Pairwise tests'
Requires netcdf maxthreads 1
INPUT='-i pw.in'
UNITNAME='Pairwise test'
#CheckFor maxthreads 1
#if [ $? -eq 0 ] ; then
cat > pw.in <<EOF
parm ../Test_SymmRmsd/TYR.parm7
trajin ../Test_SymmRmsd/TYR.nc
pairwise TYR out pair.dat eout energy.dat avgout avg.dat \
vmapout map.vdw.gnu emapout map.elec.gnu \
printmode or cuteelec 2.0 cutevdw 2.0
run
clear trajin
reference ../Test_SymmRmsd/TYR.nc 1
trajin ../Test_SymmRmsd/TYR.nc 2 2
pairwise REF reference cutout ref.cut.mol2 pdbout ref.ene.pdb scalepdbe
EOF
RunCpptraj "$TESTNAME"
DoTest pair.dat.save pair.dat
DoTest energy.dat.save energy.dat
DoTest avg.dat.save avg.dat
DoTest map.vdw.gnu.save map.vdw.gnu
DoTest map.elec.gnu.save map.elec.gnu
DoTest ref.cut.mol2.eelec.mol2.1.save ref.cut.mol2.eelec.mol2.1
DoTest ref.cut.mol2.evdw.mol2.1.save ref.cut.mol2.evdw.mol2.1
DoTest ref.ene.pdb.save ref.ene.pdb
#fi
UNITNAME='Pairwise test, partial system'
#CheckFor maxthreads 3
#if [ $? -eq 0 ] ; then
cat > pw.in <<EOF
parm ../FtuFabI.NAD.TCL.parm7
trajin ../FtuFabI.NAD.TCL.nc 1 3
pairwise NdpTcs :NDP,TCS out ndptcs.dat eout ndptcs.ene.dat
EOF
RunCpptraj "$UNITNAME"
DoTest ndptcs.dat.save ndptcs.dat
DoTest ndptcs.ene.dat.save ndptcs.ene.dat
#fi
EndTest
exit 0
|
