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#!/bin/bash
. ../MasterTest.sh
INPUT="diffusion.in"
CleanFiles $INPUT diff_?.xmgr diff.dat diff.1.dat diff.2.dat diff.3.dat nw.dat \
WAT_O.agr DC.dat Nonortho.agr Nonortho.dat noimage.agr noimage.dat
TESTNAME='Diffusion tests'
Requires netcdf maxthreads 10
# Basic ptraj diffusion test
# creates <prefix>_X.xmgr, X = {a,r,x,y,z}
Test_diffusion_oldSyntax() {
TOP=../tz2.ortho.parm7
cat > $INPUT <<EOF
trajin ../tz2.ortho.nc
diffusion :1-13 1.0 diff
EOF
RunCpptraj "Diffusion test, old syntax."
DoTest diff_a.xmgr.save diff_a.xmgr
DoTest diff_r.xmgr.save diff_r.xmgr
DoTest diff_x.xmgr.save diff_x.xmgr
DoTest diff_y.xmgr.save diff_y.xmgr
DoTest diff_z.xmgr.save diff_z.xmgr
}
Test_diffusion_newSyntax() {
TOP=../tz2.ortho.parm7
cat > $INPUT <<EOF
trajin ../tz2.ortho.nc
diffusion :WAT@O out WAT_O.agr WAT_O diffout DC.dat
EOF
RunCpptraj "Diffusion test, new syntax."
DoTest WAT_O.agr.save WAT_O.agr
DoTest DC.dat.save DC.dat
}
Test_diffusion_nonOrtho() {
TOP=../tz2.truncoct.parm7
cat > $INPUT <<EOF
trajin ../tz2.truncoct.nc
diffusion :WAT@O out Nonortho.agr WAT_O diffout Nonortho.dat
EOF
RunCpptraj "Diffusion test, nonorthogonal box"
DoTest Nonortho.dat.save Nonortho.dat
DoTest Nonortho.agr.save Nonortho.agr
}
Test_diffusion_noImage() {
TOP=../tz2.truncoct.parm7
cat > $INPUT <<EOF
trajin ../tz2.truncoct.nc
diffusion :WAT@O out noimage.agr WAT_O diffout noimage.dat noimage
EOF
RunCpptraj "Diffusion test, no imaging."
DoTest noimage.dat.save noimage.dat
DoTest noimage.agr.save noimage.agr
}
# ------------------------------------------------------------------------------
# STFC diffusion tests
Test_stfc_diffusion() {
TOP=../tz2.ortho.parm7
# Basic test
cat > $INPUT <<EOF
trajin ../tz2.ortho.nc
stfcdiffusion mask :1-13 out diff.dat
EOF
RunCpptraj "STFC Diffusion Test"
DoTest diff.dat.save diff.dat
# Test with individual distances
cat > $INPUT <<EOF
trajin ../tz2.ortho.nc
stfcdiffusion mask :1-13 out diff.1.dat distances
EOF
RunCpptraj "STFC Diffusion Test with individual distances"
DoTest diff.1.dat.save diff.1.dat
# Test with COM
cat > $INPUT <<EOF
trajin ../tz2.ortho.nc
stfcdiffusion mask :1-13 out diff.2.dat com
EOF
RunCpptraj "STFC Diffusion Test with COM"
DoTest diff.2.dat.save diff.2.dat
# Test with second mask
cat > $INPUT <<EOF
trajin ../tz2.ortho.nc
stfcdiffusion mask :1-13 out diff.3.dat mask2 :WAT
EOF
RunCpptraj "STFC Diffusion Test with second mask"
DoTest diff.3.dat.save diff.3.dat
DoTest nw.dat.save nw.dat
}
Test_diffusion_noImage
UNITNAME='Imaged diffusion tests'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
Test_diffusion_oldSyntax
Test_diffusion_newSyntax
Test_diffusion_nonOrtho
fi
UNITNAME='STFC diffusion tests'
CheckFor notparallel
if [ $? -eq 0 ] ; then
Test_stfc_diffusion
fi
EndTest
exit 0
|
