Rev. | 日時 | 作者 |
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8e1b5af | 2011-01-07 20:14:24 | Mikiya Fujii |
Logic to rotate molecule is added. |
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7a38c71 | 2011-01-07 15:52:09 | Mikiya Fujii |
rotate conditions setting is refactored. |
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ca9b70a | 2011-01-07 14:51:51 | Mikiya Fujii |
for safety use |
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ffe6a88 | 2011-01-07 12:08:55 | Mikiya Fujii |
Rename from COMXyz to xyzCOM and etc.. |
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6044a86 | 2011-01-07 11:59:09 | Mikiya Fujii |
Pricipal axes analysis is refactored. |
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687c916 | 2011-01-07 11:07:31 | Mikiya Fujii |
Translate molecule is refactored. |
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71e78f9 | 2011-01-07 10:43:02 | Mikiya Fujii |
rotate molecule are implemented a little. |
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01bb0d0 | 2011-01-07 10:21:53 | Mikiya Fujii |
Some comments are modified. |
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e3e6681 | 2011-01-07 10:14:56 | Mikiya Fujii |
Some comments are added. |
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25de48d | 2011-01-07 10:05:50 | Mikiya Fujii |
Constractor of EularAngle is changed. |
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a4c877c | 2011-01-06 20:30:44 | Mikiya Fujii |
Logic for translating molecule is added. |
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21b0560 | 2011-01-06 19:28:39 | Mikiya Fujii |
'// ToDo: rotate' is added. |
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6405c01 | 2011-01-06 19:22:07 | Mikiya Fujii |
Typo: principal-axis -> principal_axis |
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394402a | 2011-01-06 19:19:55 | Mikiya Fujii |
Logic for set condition of rotating molecule is added. |
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9966ba0 | 2011-01-06 14:13:50 | Mikiya Fujii |
Check that COM is already calculated or not is carried out. |
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00c6962 | 2011-01-06 10:47:49 | Mikiya Fujii |
Order for class member is changed to 'public->protected->private' |
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a30645e | 2011-01-06 10:39:30 | Mikiya Fujii |
Principal Axes is calculated. |
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5998581 | 2011-01-05 18:59:57 | Mikiya Fujii |
Inertia tensor is calculated. |
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eb38097 | 2011-01-05 14:32:33 | Mikiya Fujii |
exception is rethrowed. |
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c075038 | 2011-01-05 14:26:05 | Mikiya Fujii |
output moleculer basics are moved to Molecular.h from InputParser.h |
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dd0700c | 2011-01-05 13:45:24 | Mikiya Fujii |
try-catch is applied for input perser. |
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ea00e79 | 2011-01-05 12:27:42 | Mikiya Fujii |
refference for atomic mass is added. |
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f52f6c9 | 2011-01-05 12:21:30 | Mikiya Fujii |
center of mass for input molecule is calculated. |
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5741bf2 | 2011-01-04 20:31:14 | Mikiya Fujii |
Input lines are trimmed. |
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52c3e5b | 2011-01-04 19:58:17 | Mikiya Fujii |
add: Theory-NONE is added. |
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7ce00af | 2010-12-20 19:12:56 | Mikiya Fujii |
ZINDO/S is implemented, although it is not completed yet. |
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7452cf2 | 2010-12-11 20:14:12 | Mikiya Fujii |
MolDSException is used. |
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2253a02 | 2010-12-11 19:21:13 | Mikiya Fujii |
MolDSException is modified a little. |
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6d9c9e2 | 2010-12-11 19:11:47 | Mikiya Fujii |
MolDSException is added. This exception however is not used yet. |
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9af84c1 | 2010-12-11 17:42:07 | Mikiya Fujii |
NULL is set to member-pointers. |