Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ParseParticles_split_forward_backward_Actions
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Last change
on this file since 257bd3 was f96874, checked in by Frederik Heber <heber@…>, 13 years ago |
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AtomMask is now a set, inherited into own class.
- this is preparatory for multiple molecules fragmentation. Otherwise AtomMask
would always have size of total system.
- introduced template Mask class and added MoleculeMask for masking molecules.
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Property mode
set to
100644
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File size:
441 bytes
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| [f96874] | 1 | /*
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| 2 | * MoleculeMask.hpp
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| 3 | *
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| 4 | * Created on: Sep 7, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef MOLECULEMASK_HPP_
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| 9 | #define MOLECULEMASK_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include "Fragmentation/Mask.hpp"
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| 18 | #include "types.hpp"
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| 19 |
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| 20 | /** MoleculeMask is a filter for a molecule ids. The bit is either true or false.
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| 21 | *
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| 22 | */
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| 23 | struct MoleculeMask_t : public Mask_t<moleculeId_t>
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| 24 | {
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| 25 |
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| 26 | };
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| 27 |
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| 28 |
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| 29 |
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| 30 | #endif /* MOLECULEMASK_HPP_ */
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