source: molecuilder/tests/testsuite.at@ 9bd230

# Process with autom4te to create an -*- Autotest -*- test suite.


AT_INIT([Molecular Builder])

# Checking if command line options are parsed correctly
AT_BANNER([MoleCuilder - standard options])
AT_SETUP([Standard Options])
AT_CHECK([pwd],[ignore],[ignore])
AT_CHECK([../../molecuilder -v], 0, [stdout], [ignore])
AT_CHECK([fgrep molecuilder stdout], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore])
AT_CLEANUP

AT_BANNER([MoleCuilder - simple command line tests])
AT_SETUP([Simple configuration])
# 1. create a fake element database with the only element we need
AT_DATA([elements.db],[#        Covalent        radius  of      each    element in      Angstroem       from    CSD     (binding        is:     [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t]   with    t       =       0.4A
#Element        Name    Symbol  Period  Group   Block   Atomic  Number  AtomicWeight    Covalent        Radius  vdW     Radius
Hydrogen        H       1       1       s       1       1.008   0.23    1.09
])
# 2. create some simplest molecular geometry
AT_DATA([test.xyz], [[1
 # test configuration, created by molecuilder test suite
H       10.     10.     10.
]])
# 3. make sure config is empty and not remnant from last test with broken dirs
AT_DATA([test.conf], [])
AT_CHECK([../../molecuilder -e elements.db -p test.xyz test.conf], 0, [ignore], [ignore])
AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1       10.000000000    10.000000000    10.000000000    0 # Number in molecule 0
], [ignore])
AT_CLEANUP

AT_BANNER([MoleCuilder - Fragmentation test])
AT_SETUP([Fragmentation])
# 1. create a fake element database with the only two elements we need
AT_DATA([elements.db],[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
Hydrogen  H 1 1 s 1 1.008 0.23  1.09
Carbon  C       2       14      p       6       12.011  0.68    1.70
])
# 2. create molecular geometry
AT_DATA([test.xyz], [[11
 # test configuration, created by molecuilder test suite
C       9.782085945     3.275186040     3.535886037
C       8.532785963     4.158586027     3.535886037
C       7.283585982     3.275186040     3.535886037
H       9.782085945     2.645886050     2.645886050
H       9.782085945     2.645886050     4.425886024
H       10.672039608    3.904536878     3.535886037
H       8.532785963     4.787886018     2.645886050
H       8.532785963     4.787886018     4.425886024
H       6.393632318     3.904536877     3.535886037
H       7.283585982     2.645886050     2.645886050
H       7.283585982     2.645886050     4.425886024
]])
# 3. make sure config is empty and not remnant from last test with broken dirs
AT_DATA([test.conf], [])
# 4. create the config and check it
AT_CHECK([../../molecuilder -e elements.db -p test.xyz test.conf], 0, [ignore], [ignore])
AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4       8.532785963     4.787886018     2.645886050     0 # Number in molecule 6
], [ignore])
AT_CHECK([fgrep "Ion_Type2_4" test.conf], 1, [ignore], [ignore])
# 5. fragment the molecule and check the number of configs
AT_CHECK([../../molecuilder -e elements.db -f 1.55 2 A test.conf], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
AT_CHECK([mkdir std; mv BondFragment*.conf* std/], 0)
AT_CHECK([ls -l std/BondFragment*.conf | wc -l], 0, [5
], [ignore])
AT_CHECK([../../molecuilder -e elements.db -f 1.55 2 A test.conf], 0, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
AT_CHECK([mkdir new; mv BondFragment*.conf* new/], 0)
# 6. compare both dirs by diff'ing
AT_CHECK([diff -I '.*Created by molecuilder.*' std/ new/], 0, [], [])
AT_CLEANUP