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../
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optimizers
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ba4d4af4a647589b199f3976d2a6fc06bd434851
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20 months
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David C. Lonie <loniedavid@…>:
Respect cell constraints (min==max).
This patch disables the …
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structures
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a0425103fe03968948428175cc54e915e305ca09
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13 months
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David C. Lonie <loniedavid@…>:
Added an overload to checkInteratomicDistances that uses an atom list
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testing
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9e95dd8ff05095921ecd2cd8790c9759bbb16155
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13 months
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David C. Lonie <loniedavid@…>:
Added missing case values.
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ui
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4ba86e63c1d90ab16bbaf775a52ef6d6884e92b1
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13 months
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David C. Lonie <loniedavid@…>:
Added GUI for specifying submolecules.
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CMakeLists.txt
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1.1 KB |
1ae976666b98e4d3d468799a3ea2a9c0e7fb93a1
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13 months
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David C. Lonie <loniedavid@…>:
Added MolecularXtalMutator? class that implements a smart mutation.
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debug.cpp
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2.4 KB |
cba54a128bceeff8894c32e838f0e278910721b1
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21 months
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David C. Lonie <loniedavid@…>:
Added some xtal-oriented debugging helper functions.
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debug.h
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1.0 KB |
cba54a128bceeff8894c32e838f0e278910721b1
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21 months
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David C. Lonie <loniedavid@…>:
Added some xtal-oriented debugging helper functions.
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extension.cpp
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4.2 KB |
c5d2e1aa5afc55669f9fe0f0af9507797be9432a
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20 months
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David C. Lonie <loniedavid@…>:
Automatically switch to the navigate tool when an Xtal is displayed.
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extension.h
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2.1 KB |
83f5d5f61d38591a789ea54f5a6aebae7aa5e7c2
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2 years
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David C. Lonie <loniedavid@…>:
Updated copyright info on files that have changed since 12/31/2010.
Note …
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genetic.cpp
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19.4 KB |
83f5d5f61d38591a789ea54f5a6aebae7aa5e7c2
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2 years
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David C. Lonie <loniedavid@…>:
Updated copyright info on files that have changed since 12/31/2010.
Note …
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genetic.h
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1.6 KB |
83f5d5f61d38591a789ea54f5a6aebae7aa5e7c2
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2 years
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David C. Lonie <loniedavid@…>:
Updated copyright info on files that have changed since 12/31/2010.
Note …
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holefinder.cpp
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18.6 KB |
14ede0a53114c3a5d7f88a2fcc3ddc7bedee3cb9
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13 months
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David C. Lonie <loniedavid@…>:
Added a HoleFinder? class that locates empty space in a unit cell.
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holefinder.h
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1.9 KB |
14ede0a53114c3a5d7f88a2fcc3ddc7bedee3cb9
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13 months
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David C. Lonie <loniedavid@…>:
Added a HoleFinder? class that locates empty space in a unit cell.
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molecularxtalmutator.cpp
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38.2 KB |
1ae976666b98e4d3d468799a3ea2a9c0e7fb93a1
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13 months
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David C. Lonie <loniedavid@…>:
Added MolecularXtalMutator? class that implements a smart mutation.
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molecularxtalmutator.h
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3.1 KB |
1ae976666b98e4d3d468799a3ea2a9c0e7fb93a1
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13 months
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David C. Lonie <loniedavid@…>:
Added MolecularXtalMutator? class that implements a smart mutation.
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mxtaloptgenetic.cpp
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26.0 KB |
663f7278b81f8fa3d7c01ce90670339cc97fdd3c
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13 months
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David C. Lonie <loniedavid@…>:
Added mxtal-oriented genetic operators.
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mxtaloptgenetic.h
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2.2 KB |
663f7278b81f8fa3d7c01ce90670339cc97fdd3c
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13 months
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David C. Lonie <loniedavid@…>:
Added mxtal-oriented genetic operators.
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submoleculeranker.cpp
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20.4 KB |
7f91556ad08d8da4457f91c2739d0f32c5d43be0
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13 months
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David C. Lonie <loniedavid@…>:
Added SubMoleculeRanker? to prepare for smart operators.
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submoleculeranker.h
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2.5 KB |
7f91556ad08d8da4457f91c2739d0f32c5d43be0
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13 months
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David C. Lonie <loniedavid@…>:
Added SubMoleculeRanker? to prepare for smart operators.
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xtalopt.cpp
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64.4 KB |
a426e387c8cde074662fe6aa3a60c39141e5390b
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13 months
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David C. Lonie <loniedavid@…>:
Add XtalOpt::generateNewMXtal().
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xtalopt.h
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7.1 KB |
a426e387c8cde074662fe6aa3a60c39141e5390b
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13 months
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David C. Lonie <loniedavid@…>:
Add XtalOpt::generateNewMXtal().
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