source: tests/regression/Parser/Pdb/testsuite-parser-pdb.at@ 48801a

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Last change on this file since 48801a was 9dba5f, checked in by Frederik Heber <heber@…>, 14 years ago

PdbParser can now load and save multiple time steps.

  • WARNING: Molecules are not yet updated, it only works on simple test.
  • TEST: Parser/Pdb regression test on loading/storing multiple steps added.
  • PdbAtomInfoContainer:
    • private static knownDataKeys map from enum to strings, filled in cstor when empty by fillknownDataKeys() and cleared by befriended PdbParser's dstor.
    • operator << to easily print container.
    • getter function getDataKey.
  • PdbKey:
  • Pdbparser:
    • extended load() and added verbosity.
    • readAtomDataLine() can parse trajectories into present atoms.
    • extended save() and added verbosity.
    • new helper functions getAtomToParse() and readPdbAtomInfoContainer().
  • Property mode set to 100644
File size: 1.4 KB
Line 
1### parsing pdb
2
3AT_SETUP([Parser - loading pdb file])
4AT_KEYWORDS([parser,pdb])
5AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb], 0, [ignore], [ignore])
6AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/$file], 0, [ignore], [ignore])
7AT_CLEANUP
8
9AT_SETUP([Parser - loading pdb file with multiple time steps])
10AT_KEYWORDS([parser,pdb])
11AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb], 0, [ignore], [ignore])
12AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/$file], 0, [ignore], [ignore])
13AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb], 0, [ignore], [ignore])
14AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/$file], 0, [ignore], [ignore])
15AT_CLEANUP
16
17AT_SETUP([Parser - saving pdb file])
18AT_KEYWORDS([parser,pdb])
19AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --output store.pdb], 0, [ignore], [ignore])
20AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
21AT_CLEANUP
22
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