1 | # Process with autom4te to create an -*- Autotest -*- test suite.
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2 | #
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3 | # see regression/... subdirs wherein for each of the cases and each check (enumerated) is a pre and post dir.
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4 | # In pre initial files are placed, in post results can be found to be checked by diff in this testsuite.
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5 |
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6 | AT_INIT([Molecular Builder])
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7 |
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8 |
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9 | AT_BANNER([MoleCuilder - standard options])
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10 | # 1. verbosity
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11 | AT_SETUP([Standard Options - verbosity])
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12 | AT_KEYWORDS([options])
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13 | AT_CHECK([pwd],[ignore],[ignore])
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14 | AT_CHECK([../../molecuilder -v 1], 0, [stdout], [ignore])
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15 | AT_CHECK([fgrep olecuilder stdout], 0, [ignore], [ignore])
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16 | AT_CLEANUP
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17 |
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18 | # 2. help screen
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19 | AT_SETUP([Standard Options - help screen])
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20 | AT_KEYWORDS([options])
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21 | AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
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22 | AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore])
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23 | AT_CLEANUP
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24 |
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25 | # 3. no element database
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26 | AT_SETUP([Standard Options - no element database])
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27 | AT_KEYWORDS([options])
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28 | AT_CHECK([../../molecuilder -e], 255, [ignore], [stderr])
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29 | AT_CHECK([fgrep "Not enough or invalid arguments" stderr], 0, [ignore], [ignore])
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30 | AT_CLEANUP
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31 |
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32 | # 4. element database
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33 | AT_SETUP([Standard Options - element database])
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34 | AT_KEYWORDS([options])
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35 | 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
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36 | #Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
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37 | Hydrogen H 1 1 s 1 1.008 0.23 1.09
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38 | Helium He 1 18 p 2 4.003 1.5 1.4
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39 | ]])
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40 | AT_CHECK([../../molecuilder test.conf -e ./], 0, [stdout], [stderr])
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41 | AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
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42 | AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
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43 | AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
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44 | AT_CLEANUP
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45 |
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46 | # 5. bond length database
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47 | AT_SETUP([Standard Options - bond length table])
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48 | AT_KEYWORDS([options])
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49 | AT_DATA([bondlength.db], [[# bond length database
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50 | 1 2
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51 | 1 1. 0.
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52 | 2 0. 0.
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53 | ]])
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54 | AT_CHECK([../../molecuilder test.conf -g bondlength.db], 0, [stdout], [stderr])
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55 | AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
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56 | AT_CLEANUP
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57 |
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58 | # 6. fast trajectories
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59 | AT_SETUP([Standard Options - fast trajectories])
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60 | AT_KEYWORDS([options])
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61 | AT_CHECK([../../molecuilder test.conf -n], 0, [stdout], [stderr])
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62 | AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore])
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63 | AT_CLEANUP
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64 |
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65 | # 7. molecule default name
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66 | AT_SETUP([Standard Options - molecule default name])
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67 | AT_KEYWORDS([options])
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68 | AT_CHECK([../../molecuilder test.conf -X test], 0, [stdout], [stderr])
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69 | AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
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70 | AT_CLEANUP
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71 |
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72 | AT_BANNER([MoleCuilder - Specifics])
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73 | # 1. MPQC basis
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74 | AT_SETUP([Specifics - MPQC basis])
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75 | AT_KEYWORDS([options])
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76 | AT_CHECK([pwd],[ignore],[ignore])
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77 | AT_CHECK([../../molecuilder test.conf -v 1 -M test], 0, [stdout], [ignore])
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78 | AT_CHECK([fgrep "Setting MPQC basis to test." stdout], 0, [ignore], [ignore])
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79 | AT_CLEANUP
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80 |
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81 |
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82 | AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding])
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83 | # 1. create some simplest molecular geometry
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84 | AT_SETUP([Simple configuration - xyz file generation])
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85 | AT_KEYWORDS([Atom handling])
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86 | AT_DATA([test.xyz], [[1
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87 | # test configuration, created by molecuilder test suite
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88 | H 10. 10. 10.
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89 | ]])
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90 | AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file], 0, [ignore], [ignore])
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91 | AT_CLEANUP
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92 |
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93 | # 2. parsing an xyz
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94 | AT_SETUP([Simple configuration - parsing xyz file])
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95 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz .], 0)
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96 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -p test.xyz], 0, [ignore], [ignore])
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97 | AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1 10.000000000 10.000000000 10.000000000 0 # molecule nr 0
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98 | ], [ignore])
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99 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
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100 | AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
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101 | AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
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102 |
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103 | # 3. add atom
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104 | AT_CLEANUP
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105 | AT_SETUP([Simple configuration - adding atom])
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106 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 10. 10. 10.], 0, [ignore], [ignore])
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107 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
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108 | AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
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109 | AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
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110 | AT_CLEANUP
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111 |
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112 | # 4. change the element
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113 | AT_SETUP([Simple configuration - Changing element])
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114 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf], 0)
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115 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 6], 0, [ignore], [ignore])
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116 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
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117 | AT_CLEANUP
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118 |
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119 | # 5. remove atom
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120 | AT_SETUP([Simple configuration - Atom removal])
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121 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
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122 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -r 0], 0, [ignore], [ignore])
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123 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
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124 | AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
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125 | AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
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126 | AT_CLEANUP
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127 |
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128 | # 6. test some more configuration that all desire parameters and count how many complain
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129 | AT_SETUP([Simple configuration - invalid commands on empty configs])
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130 | AT_CHECK([../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
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131 | AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [1
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132 | ], [ignore])
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133 | AT_CLEANUP
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134 |
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135 | # 7. test some more configuration that all need parameters and count how many complain
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136 | AT_SETUP([Simple configuration - invalid commands on present configs])
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137 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0)
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138 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t], 255, [ignore], [stderr])
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139 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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140 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
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141 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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142 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
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143 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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144 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u], 255, [ignore], [stderr])
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145 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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146 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u], 255, [ignore], [stderr])
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147 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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148 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u], 255, [ignore], [stderr])
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149 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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150 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u], 255, [ignore], [stderr])
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151 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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152 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -U -T -u], 255, [ignore], [stderr])
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153 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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154 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T -u], 255, [ignore], [stderr])
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155 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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156 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -u], 255, [ignore], [stderr])
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157 | AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])
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158 | AT_CLEANUP
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159 |
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160 |
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161 | AT_BANNER([MoleCuilder - simulation domain])
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162 | # 1. define box setting
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163 | AT_SETUP([Domain - defining simulation domain])
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164 | AT_KEYWORDS([defining domain])
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165 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -B 10 0 10 0 0 10], 0, [stdout], [stderr])
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166 | AT_CHECK([fgrep "BoxLength" test.conf], 0, [stdout], [stderr])
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167 | AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/1/post/test.conf], 0, [stdout], [stderr])
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168 | AT_CLEANUP
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169 |
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170 | # 2. center atoms in defined domain
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171 | AT_SETUP([Domain - setting and centering in domain])
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172 | AT_KEYWORDS([setting domain])
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173 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/pre/test.conf .], 0)
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174 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b 15 0 15 0 0 15], 0, [stdout], [stderr])
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175 | AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/post/test.conf], 0, [stdout], [stderr])
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176 | AT_CLEANUP
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177 |
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178 | # 3. center atoms with defined boundary
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179 | AT_SETUP([Domain - centering with defined boundary])
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180 | AT_KEYWORDS([setting domain])
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181 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/pre/test.conf .], 0)
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182 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c 5 10 15], 0, [stdout], [stderr])
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183 | AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/post/test.conf], 0, [stdout], [stderr])
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184 | AT_CLEANUP
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185 |
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186 | # 4. center atoms and adjusting boundary
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187 | AT_SETUP([Domain - centering and setting domain])
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188 | AT_KEYWORDS([setting domain])
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189 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/pre/test.conf .], 0)
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190 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -O], 0, [stdout], [stderr])
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191 | AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/post/test.conf], 0, [stdout], [stderr])
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192 | AT_CLEANUP
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193 |
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194 |
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195 | AT_BANNER([MoleCuilder - Graph routines test])
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196 | # 1. DFS analysis
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197 | AT_SETUP([Graph - DFS analysis])
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198 | AT_KEYWORDS([graph])
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199 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test.conf .], 0)
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200 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -D 2.], 0, [stdout], [stderr])
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201 | AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1
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202 | ], [ignore])
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203 | AT_CLEANUP
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204 |
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205 | AT_SETUP([Graph - subgraph dissection])
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206 | AT_KEYWORDS([graph])
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207 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0)
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208 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I], 0, [stdout], [stderr])
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209 | AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore])
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210 | AT_CLEANUP
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211 |
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212 |
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213 | AT_BANNER([MoleCuilder - Molecules])
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214 | # 1. Bonds from file
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215 | AT_SETUP([Graph - Bonds from file])
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216 | AT_KEYWORDS([graph])
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217 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0)
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218 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond], 0, [stdout], [stderr])
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219 | AT_CHECK([fgrep "Looking for atoms 2 and 9." stdout], 0, [ignore], [ignore])
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220 | AT_CLEANUP
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221 |
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222 | # 2. Storing adjacency info
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223 | AT_SETUP([Graph - Storing bond info])
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224 | AT_KEYWORDS([graph])
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225 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0)
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226 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond], 0, [stdout], [stderr])
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227 | AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore])
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228 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj], 0, [stdout], [stderr])
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229 | AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore])
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230 | AT_CLEANUP
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231 |
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232 |
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233 | AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test])
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234 | # 1. check config
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235 | AT_SETUP([Fragmentation - Checking present config])
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236 | AT_KEYWORDS([fragmentation])
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237 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/1/pre/test.conf .], 0)
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238 | AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6
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239 | ], [ignore])
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240 | AT_CHECK([fgrep "Ion_Type2_4" test.conf], 1, [ignore], [ignore])
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241 | AT_CLEANUP
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242 |
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243 | # 2. fragment the molecule and check the number of configs
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244 | AT_SETUP([Fragmentation - Fragmentation])
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245 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/2/pre/test.conf .], 0)
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246 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
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247 | AT_CHECK([mkdir std; mv BondFragment*.conf* std/], 0)
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248 | AT_CHECK([ls -l std/BondFragment*.conf | wc -l], 0, [5
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249 | ], [ignore])
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250 | AT_CLEANUP
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251 |
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252 | # 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)
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253 | AT_SETUP([Fragmentation - Fragmentation is at MaxOrder])
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254 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/* .], 0)
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255 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 2, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
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256 | AT_CHECK([mkdir new; mv BondFragment*.conf* new/], 0)
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257 | AT_CLEANUP
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258 |
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259 |
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260 | AT_BANNER([MoleCuilder - Tesselation test])
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261 | # 1. Non convex tesselation
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262 | AT_SETUP([Tesselation - Non-Convex Envelope])
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263 | AT_KEYWORDS([Tesselation])
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264 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/pre/* .], 0)
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265 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope], 0, [stdout], [stderr])
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266 | AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore])
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267 | AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore])
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268 | AT_CLEANUP
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269 |
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270 | # 2. convex tesselation (where the non-convex is already convex)
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271 | AT_SETUP([Tesselation - Convex Envelope])
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272 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/pre/* .], 0)
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273 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])
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274 | AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore])
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275 | AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore])
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276 | AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
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277 | AT_CHECK([diff ConvexEnvelope.dat NonConvexEnvelope.dat], 0, [ignore], [ignore])
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278 | AT_CLEANUP
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279 |
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280 | # 3. Big Non convex tesselation
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281 | AT_SETUP([Tesselation - Big non-Convex Envelope])
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282 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/pre/* .], 0)
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283 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope], 0, [stdout], [stderr])
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284 | AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
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285 | AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
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286 | AT_CLEANUP
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287 |
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288 | # 4. Big convex tesselation - is not working yet
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289 | #AT_SETUP([Tesselation - big convex Envelope])
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290 | #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/pre/* .], 0)
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291 | #AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])
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292 | #AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore])
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293 | #AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore])
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294 | #AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
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295 | #AT_CLEANUP
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296 |
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297 |
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298 | AT_BANNER([MoleCuilder - Filling in molecules])
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299 | # 1. filling box
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300 | AT_SETUP([Analysis - filling empty box])
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301 | AT_KEYWORDS([analysis])
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302 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
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303 | AT_DATA([water.xyz], [[3
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304 | # test configuration, created by molecuilder test suite
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305 | O 0. 0. 0.
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306 | H 0.758602 0. 0.504284
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307 | H 0.758602 0. -0.504284
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308 | ]])
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309 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz 3.1 3.1 3.1 2.1 0. 0. 0], 0, [stdout], [stderr])
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310 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
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311 | AT_CLEANUP
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312 |
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313 |
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314 | AT_BANNER([MoleCuilder - Analysis])
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315 | # 1. pair correlation analysis
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316 | AT_SETUP([Analysis - pair correlation])
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317 | AT_KEYWORDS([analysis])
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318 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/pre/test.conf .], 0)
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319 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output.csv bin_output.csv 0 20], 0, [stdout], [stderr])
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320 | AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
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321 | AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore])
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322 | AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore])
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323 | AT_CLEANUP
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324 |
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325 | # 2. pair correlation analysis - range test
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326 | AT_SETUP([Analysis - pair correlation range test])
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327 | AT_KEYWORDS([analysis])
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328 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/pre/test.conf .], 0)
|
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329 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-5.csv bin_output-5.csv 0 5], 0, [stdout], [stderr])
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330 | AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
|
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331 | AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
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332 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-10.csv bin_output-10.csv 5 10], 0, [stdout], [stderr])
|
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333 | AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
|
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334 | AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
|
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335 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-20.csv bin_output-20.csv 10 20], 0, [stdout], [stderr])
|
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336 | AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
|
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337 | AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore])
|
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338 | AT_CLEANUP
|
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339 |
|
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340 | # 3. pair correlation analysis to point
|
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341 | AT_SETUP([Analysis - point correlation])
|
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342 | AT_KEYWORDS([analysis])
|
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343 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/pre/test.conf .], 0)
|
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344 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C P 1 10. 10. 10. output.csv bin_output.csv 0 20], 0, [stdout], [stderr])
|
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345 | AT_CHECK([fgrep "Begin of CorrelationToPoint" stdout], 0, [ignore], [ignore])
|
---|
346 | AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore])
|
---|
347 | AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore])
|
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348 | AT_CLEANUP
|
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349 |
|
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350 | # 4. pair correlation analysis to surface
|
---|
351 | AT_SETUP([Analysis - surface correlation])
|
---|
352 | AT_KEYWORDS([analysis])
|
---|
353 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/pre/test.conf .], 0)
|
---|
354 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S 1 output.csv bin_output.csv 1. 0 20], 0, [stdout], [stderr])
|
---|
355 | AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore])
|
---|
356 | AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore])
|
---|
357 | AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore])
|
---|
358 | AT_CLEANUP
|
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