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 ad6485 was 5589e7e, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added StoreSaturatedFragmentAction to save a set of atoms satured with hydrogen.
- add regression test on new action with a graphene sheet.
- the test is deactivated (with respect to diffing the output) as the bond
degree correction is far not stable and the output is hence random with
respect to the saturated hydrogens.
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Property mode
set to
100644
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File size:
410 bytes
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| 1 | /*
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| 2 | * StoreSaturatedFragmentAction.hpp
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| 3 | *
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| 4 | * Created on: Feb 26, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef STORESATURATEDFRAGMENTACTION_HPP_
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| 9 | #define STORESATURATEDFRAGMENTACTION_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include "Actions/Action.hpp"
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| 18 |
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| 19 | #include "StoreSaturatedFragmentAction.def"
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| 20 | #include "Action_impl_header.hpp"
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| 21 |
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| 22 | #endif /* STORESATURATEDFRAGMENTACTION_HPP_ */
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