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Last change
on this file since 0f3042 was c0e28c, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: One could not load another pdb file due to local ids messing up.
- We enhanced FormatParser_common now contains two maps to go from local to
global and back again. Thi is necessary, as ids in a file only make sense
within that file. We added the following functions: resetIdAssociations(),
associateLocaltoGlobalId(), getGlobalId(), getLocalId().
- adapted TremoloParser and PdbParser because they are the only formats that
also contain bond information and where the associations are needed to
translate the local connections into global ones.
- removed SerialSet entirely from PdbParser, is replaced by new construct,
in similar manner AtomIdMap for TremoloParser.
- TEST: Added regression tests for all Parser to check for loading twice the
same file.
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Property mode
set to
100644
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File size:
459 bytes
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| 1 | % Created by MoleCuilder
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| 2 | mpqc: (
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| 3 | savestate = no
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| 4 | do_gradient = yes
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| 5 | mole<MBPT2>: (
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| 6 | basis = $:basis
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| 7 | molecule = $:molecule
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| 8 | memory = 16000000
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| 9 | reference<CLHF>: (
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| 10 | maxiter = 1000
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| 11 | basis = $:basis
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| 12 | molecule = $:molecule
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| 13 | memory = 16000000
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| 14 | )
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| 15 | )
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| 16 | )
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| 17 | molecule<Molecule>: (
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| 18 | unit = angstrom
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| 19 | { atoms geometry } = {
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| 20 | O [ -0.506 0 0 ]
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| 21 | H [ 0.253 0 0.504 ]
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| 22 | H [ 0.253 0 -0.504 ]
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| 23 | }
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| 24 | )
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| 25 | basis<GaussianBasisSet>: (
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| 26 | name = "3-21G"
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| 27 | molecule = $:molecule
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| 28 | )
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