| 1 | ### parsing tremolo
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| 2 |
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| 3 | AT_SETUP([Parser - parse potentials file])
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| 4 | AT_KEYWORDS([parser,tremolo,potentials])
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| 5 | AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
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| 6 | AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials], 0, [stdout], [ignore])
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| 7 | AT_CHECK([grep "Added Type Argon as reference to element Ar" stdout], 0, [ignore], [ignore])
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| 8 | AT_CLEANUP
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| 9 |
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| 10 | AT_SETUP([Parser - load tremolo file with potentials])
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| 11 | AT_KEYWORDS([parser,tremolo,load,potentials])
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| 12 | AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.* .], 0, [ignore], [ignore])
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| 13 | AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i argon.data], 0, [stdout], [ignore])
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| 14 | AT_CHECK([grep "Chemical formula is Ar2" stdout], 0, [ignore], [ignore])
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| 15 | AT_CHECK([file=argon.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/$file], 0, [ignore], [ignore])
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| 16 | AT_CLEANUP
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| 17 |
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| 18 | AT_SETUP([Parser - saving tremolo file from loaded xyz file with potentials])
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| 19 | AT_KEYWORDS([parser,tremolo,save,potentials])
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| 20 | AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore])
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| 21 | AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/$file], 0, [ignore], [ignore])
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| 22 | AT_CLEANUP
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