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  • tests/testsuite.at

    r6ac7ee rebcade  
    11# Process with autom4te to create an -*- Autotest -*- test suite.
    2 
     2#
     3# see regression/... subdirs wherein for each of the cases and each check (enumerated) is a pre and post dir.
     4# In pre initial files are placed, in post results can be found to be checked by diff in this testsuite.
    35
    46AT_INIT([Molecular Builder])
    … …  
    79AT_BANNER([MoleCuilder - standard options])
    810AT_SETUP([Standard Options])
     11AT_KEYWORDS([options])
    912AT_CHECK([pwd],[ignore],[ignore])
    1013AT_CHECK([../../molecuilder -v], 0, [stdout], [ignore])
    … …  
    1821AT_CLEANUP
    1922
     23
    2024AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding])
    21 AT_SETUP([Simple configuration])
    22 # 1. create a fake element database with the only element we need
    23 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
    24 #Element        Name    Symbol  Period  Group   Block   Atomic  Number  AtomicWeight    Covalent        Radius  vdW     Radius
    25 Hydrogen        H       1       1       s       1       1.008   0.23    1.09
    26 ])
    27 # 2. create some simplest molecular geometry
     25AT_KEYWORDS([Atom handling])
     26# 1. create some simplest molecular geometry
     27AT_SETUP([Simple configuration - xyz file generation])
    2828AT_DATA([test.xyz], [[1
    2929 # test configuration, created by molecuilder test suite
    3030H       10.     10.     10.
    3131]])
    32 # 3. make sure config is empty and not remnant from last test with broken dirs
    33 AT_DATA([test.conf], [])
    34 AT_CHECK([../../molecuilder test.conf -e ./ -p test.xyz], 0, [ignore], [ignore])
    35 AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1       10.000000000    10.000000000    10.000000000    0 # Number in molecule 0
     32AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/1/post/$file], 0, [ignore], [ignore])
     33AT_CLEANUP
     34
     35# 2. parsing an xyz
     36AT_SETUP([Simple configuration - parsing xyz file])
     37AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/2/pre/test.xyz .], 0)
     38AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -p test.xyz], 0, [ignore], [ignore])
     39AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1       10.000000000    10.000000000    10.000000000    0 # molecule nr 0
    3640], [ignore])
    37 AT_CHECK([cp test.conf main_pcp_linux], 0, [ignore], [ignore])
    38 AT_DATA([input], [aa 10. 10. 10. 1
    39 s
    40 q
    41 ])
    42 AT_CHECK([../../molecuilder -e ./ <input], 0, [ignore], [ignore])
    43 AT_CHECK([diff main_pcp_linux test.conf], 0, [ignore], [ignore])
    44 # 4. test some more configuration
    45 AT_CHECK([../../molecuilder test.conf -e ./ -t -s -b -F -E -c -b -a -U -T -u], 0, [ignore], [stderr])
    46 AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [10
     41AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     42AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     43AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     44
     45# 3. add atom
     46AT_CLEANUP
     47AT_SETUP([Simple configuration - adding atom])
     48AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 10. 10. 10.], 0, [ignore], [ignore])
     49AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
     50AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
     51AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
     52AT_CLEANUP
     53
     54# 4. change the element
     55AT_SETUP([Simple configuration - Changing element])
     56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/4/pre/test.conf test.conf], 0)
     57AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 6], 0, [ignore], [ignore])
     58AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
     59AT_CLEANUP
     60
     61# 5. remove atom
     62AT_SETUP([Simple configuration - Atom removal])
     63AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/5/pre/test.conf .], 0)
     64AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -r 0], 0, [ignore], [ignore])
     65AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
     66AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
     67AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
     68AT_CLEANUP
     69
     70# 6. test some more configuration that all desire parameters and count how many complain
     71AT_SETUP([Simple configuration - invalid commands on empty configs])
     72AT_CHECK([../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
     73AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [1
     74], [ignore])
     75AT_CLEANUP
     76
     77# 7. test some more configuration that all need parameters and count how many complain
     78AT_SETUP([Simple configuration - invalid commands on present configs])
     79AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Simple_configuration/7/pre/test.conf .], 0)
     80AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
     81AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [9
     82], [ignore])
     83AT_CLEANUP
     84
     85
     86AT_BANNER([MoleCuilder - Graph routines test])
     87AT_KEYWORDS([graph])
     88AT_SETUP([Graph - DFS analysis])
     89AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Graph/1/pre/test.conf .], 0)
     90AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -D 2.], 0, [stdout], [stderr])
     91AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1
    4792], [ignore])
    4893AT_CLEANUP
    4994
    5095AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test])
    51 AT_SETUP([Fragmentation])
    52 # 1. create a fake element database with the only two elements we need
    53 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
    54 #Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
    55 Hydrogen  H 1 1 s 1 1.008 0.23  1.09
    56 Carbon  C       2       14      p       6       12.011  0.68    1.70
    57 ])
    58 # 2. create molecular geometry
    59 AT_DATA([test.xyz], [[11
    60  # test configuration, created by molecuilder test suite
    61 C       9.782085945     3.275186040     3.535886037
    62 C       8.532785963     4.158586027     3.535886037
    63 C       7.283585982     3.275186040     3.535886037
    64 H       9.782085945     2.645886050     2.645886050
    65 H       9.782085945     2.645886050     4.425886024
    66 H       10.672039608    3.904536878     3.535886037
    67 H       8.532785963     4.787886018     2.645886050
    68 H       8.532785963     4.787886018     4.425886024
    69 H       6.393632318     3.904536877     3.535886037
    70 H       7.283585982     2.645886050     2.645886050
    71 H       7.283585982     2.645886050     4.425886024
    72 ]])
    73 # 3. make sure config is empty and not remnant from last test with broken dirs
    74 AT_DATA([test.conf], [])
    75 # 4. create the config and check it
    76 AT_CHECK([../../molecuilder test.conf -e ./ -p test.xyz], 0, [ignore], [ignore])
    77 AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4       8.532785963     4.787886018     2.645886050     0 # Number in molecule 6
     96AT_KEYWORDS([fragmentation])
     97# 1. check config
     98AT_SETUP([Fragmentation - Checking present config])
     99AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Fragmentation/1/pre/test.conf .], 0)
     100AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4       8.532785963     4.787886018     2.645886050     0 # molecule nr 6
    78101], [ignore])
    79102AT_CHECK([fgrep "Ion_Type2_4" test.conf], 1, [ignore], [ignore])
    80 # 5. fragment the molecule and check the number of configs
    81 AT_CHECK([../../molecuilder test.conf -e ./ -f 1.55 2], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
     103AT_CLEANUP
     104# 2. fragment the molecule and check the number of configs
     105AT_SETUP([Fragmentation - Fragmentation])
     106AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Fragmentation/2/pre/test.conf .], 0)
     107AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
    82108AT_CHECK([mkdir std; mv BondFragment*.conf* std/], 0)
    83109AT_CHECK([ls -l std/BondFragment*.conf | wc -l], 0, [5
    84110], [ignore])
    85 # 3a. check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
    86 AT_CHECK([../../molecuilder test.conf -e ./ -f 1.55 2], 2, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
     111AT_CLEANUP
     112# 3. check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
     113AT_SETUP([Fragmentation - Fragmentation is at MaxOrder])
     114AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Fragmentation/3/pre/* .], 0)
     115AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 2, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
    87116AT_CHECK([mkdir new; mv BondFragment*.conf* new/], 0)
    88 # 6. compare both dirs by diff'ing
    89 AT_CHECK([diff -I '.*Created by molecuilder.*' std/ new/], 0, [], [])
    90117AT_CLEANUP
    91118
     119
     120AT_BANNER([MoleCuilder - Tesselation test])
     121AT_KEYWORDS([Tesselation])
     122# 1. Non convex tesselation
     123AT_SETUP([Tesselation - Non-Convex Envelope])
     124AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/1/pre/* .], 0)
     125AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope], 0, [stdout], [stderr])
     126AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/1/post/$file], 0, [ignore], [ignore])
     127AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/1/post/$file], 0, [ignore], [ignore])
     128AT_CLEANUP
     129
     130# 2. convex tesselation (where the non-convex is already convex)
     131AT_SETUP([Tesselation - Convex Envelope])
     132AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/2/pre/* .], 0)
     133AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])
     134AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/2/post/$file], 0, [ignore], [ignore])
     135AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/2/post/$file], 0, [ignore], [ignore])
     136AT_CHECK([fgrep "RESULT: The summed volume is 16.401577 angstrom^3" stdout], 0, [ignore], [ignore])
     137AT_CHECK([diff ConvexEnvelope.dat NonConvexEnvelope.dat], 0, [ignore], [ignore])
     138AT_CLEANUP
     139
     140# 3. Big Non convex tesselation
     141AT_SETUP([Tesselation - Big non-Convex Envelope])
     142AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/3/pre/* .], 0)
     143AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope], 0, [stdout], [stderr])
     144AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/3/post/$file], 0, [ignore], [ignore])
     145AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/3/post/$file], 0, [ignore], [ignore])
     146AT_CLEANUP
     147
     148# 4. Big convex tesselation - is not working yet
     149#AT_SETUP([Tesselation - big convex Envelope])
     150#AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/4/pre/* .], 0)
     151#AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])
     152#AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/4/post/$file], 0, [ignore], [ignore])
     153#AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/regression/Tesselation/4/post/$file], 0, [ignore], [ignore])
     154#AT_CHECK([fgrep "RESULT: The summed volume is 16.401577 angstrom^3" stdout], 0, [ignore], [ignore])
     155#AT_CLEANUP
     156
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