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8e1b5af 2011-01-07 20:14:24 Mikiya Fujii

Logic to rotate molecule is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@51 1136aad2-a195-0410-b898-f5ea1d11b9d8
7a38c71 2011-01-07 15:52:09 Mikiya Fujii

rotate conditions setting is refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@50 1136aad2-a195-0410-b898-f5ea1d11b9d8
ca9b70a 2011-01-07 14:51:51 Mikiya Fujii

for safety use

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@49 1136aad2-a195-0410-b898-f5ea1d11b9d8
ffe6a88 2011-01-07 12:08:55 Mikiya Fujii

Rename from COMXyz to xyzCOM and etc..

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@48 1136aad2-a195-0410-b898-f5ea1d11b9d8
6044a86 2011-01-07 11:59:09 Mikiya Fujii

Pricipal axes analysis is refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@47 1136aad2-a195-0410-b898-f5ea1d11b9d8
687c916 2011-01-07 11:07:31 Mikiya Fujii

Translate molecule is refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@46 1136aad2-a195-0410-b898-f5ea1d11b9d8
71e78f9 2011-01-07 10:43:02 Mikiya Fujii

rotate molecule are implemented a little.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@45 1136aad2-a195-0410-b898-f5ea1d11b9d8
01bb0d0 2011-01-07 10:21:53 Mikiya Fujii

Some comments are modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@44 1136aad2-a195-0410-b898-f5ea1d11b9d8
e3e6681 2011-01-07 10:14:56 Mikiya Fujii

Some comments are added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@43 1136aad2-a195-0410-b898-f5ea1d11b9d8
25de48d 2011-01-07 10:05:50 Mikiya Fujii

Constractor of EularAngle is changed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@42 1136aad2-a195-0410-b898-f5ea1d11b9d8
a4c877c 2011-01-06 20:30:44 Mikiya Fujii

Logic for translating molecule is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@41 1136aad2-a195-0410-b898-f5ea1d11b9d8
21b0560 2011-01-06 19:28:39 Mikiya Fujii

'// ToDo: rotate' is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@40 1136aad2-a195-0410-b898-f5ea1d11b9d8
6405c01 2011-01-06 19:22:07 Mikiya Fujii

Typo: principal-axis -> principal_axis

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@39 1136aad2-a195-0410-b898-f5ea1d11b9d8
394402a 2011-01-06 19:19:55 Mikiya Fujii

Logic for set condition of rotating molecule is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@38 1136aad2-a195-0410-b898-f5ea1d11b9d8
9966ba0 2011-01-06 14:13:50 Mikiya Fujii

Check that COM is already calculated or not is carried out.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@37 1136aad2-a195-0410-b898-f5ea1d11b9d8
00c6962 2011-01-06 10:47:49 Mikiya Fujii

Order for class member is changed to 'public->protected->private'

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@36 1136aad2-a195-0410-b898-f5ea1d11b9d8
a30645e 2011-01-06 10:39:30 Mikiya Fujii

Principal Axes is calculated.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@35 1136aad2-a195-0410-b898-f5ea1d11b9d8
5998581 2011-01-05 18:59:57 Mikiya Fujii

Inertia tensor is calculated.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@34 1136aad2-a195-0410-b898-f5ea1d11b9d8
eb38097 2011-01-05 14:32:33 Mikiya Fujii

exception is rethrowed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@33 1136aad2-a195-0410-b898-f5ea1d11b9d8
c075038 2011-01-05 14:26:05 Mikiya Fujii

output moleculer basics are moved to Molecular.h from InputParser.h

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@32 1136aad2-a195-0410-b898-f5ea1d11b9d8
dd0700c 2011-01-05 13:45:24 Mikiya Fujii

try-catch is applied for input perser.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@31 1136aad2-a195-0410-b898-f5ea1d11b9d8
ea00e79 2011-01-05 12:27:42 Mikiya Fujii

refference for atomic mass is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@30 1136aad2-a195-0410-b898-f5ea1d11b9d8
f52f6c9 2011-01-05 12:21:30 Mikiya Fujii

center of mass for input molecule is calculated.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@29 1136aad2-a195-0410-b898-f5ea1d11b9d8
5741bf2 2011-01-04 20:31:14 Mikiya Fujii

Input lines are trimmed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@28 1136aad2-a195-0410-b898-f5ea1d11b9d8
52c3e5b 2011-01-04 19:58:17 Mikiya Fujii

add: Theory-NONE is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@27 1136aad2-a195-0410-b898-f5ea1d11b9d8
7ce00af 2010-12-20 19:12:56 Mikiya Fujii

ZINDO/S is implemented, although it is not completed yet.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@26 1136aad2-a195-0410-b898-f5ea1d11b9d8
7452cf2 2010-12-11 20:14:12 Mikiya Fujii

MolDSException is used.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@25 1136aad2-a195-0410-b898-f5ea1d11b9d8
2253a02 2010-12-11 19:21:13 Mikiya Fujii

MolDSException is modified a little.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@24 1136aad2-a195-0410-b898-f5ea1d11b9d8
6d9c9e2 2010-12-11 19:11:47 Mikiya Fujii

MolDSException is added. This exception however is not used yet.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@23 1136aad2-a195-0410-b898-f5ea1d11b9d8
9af84c1 2010-12-11 17:42:07 Mikiya Fujii

NULL is set to member-pointers.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@22 1136aad2-a195-0410-b898-f5ea1d11b9d8