ForceAnnealing_goodresults
ForceAnnealing_tocheck
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Last change
on this file since 7c7696 was 88afc9, checked in by Frederik Heber <heber@…>, 11 years ago |
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Enhanced add-bonds and remove-bonds to multiply selected pairs of atoms.
- renamed add/remove-bond -> add/remove-bond(s) to emphasize this.
- added regression test on three selected atoms.
- modified userguide entry for both actions.
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Property mode
set to
100644
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File size:
1.1 KB
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| [f63e41] | 1 | /*
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| 2 | * BondRemoveAction.def
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| 3 | *
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| 4 | * Created on: Nov 14, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | // all includes and forward declarations necessary for non-integral types below
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| [88afc9] | 9 | #include "types.hpp"
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| 10 | #include <vector>
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| 11 | #include <utility>
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| 12 |
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| 13 | typedef std::vector<std::pair<atomId_t,atomId_t> > bondPairIds_t;
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| [f63e41] | 14 |
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| 15 | // i.e. there is an integer with variable name Z that can be found in
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| 16 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 17 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 18 | //#define paramtypes (const element *)(BoxVector) TODO: use a validator
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| 19 | #undef paramtypes
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| 20 | #undef paramtokens
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| 21 | #undef paramdescriptions
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| 22 | #undef paramreferences
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| 23 | #undef paramdefaults
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| 24 | #undef paramvalids
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| 25 |
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| [88afc9] | 26 | #define statetypes (bondPairIds_t)
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| 27 | #define statereferences (bondPairIds)
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| [f63e41] | 28 |
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| 29 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 30 | #define CATEGORY Bond
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| 31 | #define MENUNAME "bond"
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| 32 | #define MENUPOSITION 2
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| 33 | #define ACTIONNAME Remove
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| [88afc9] | 34 | #define TOKEN "remove-bonds"
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| [f63e41] | 35 |
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| 36 | // finally the information stored in the ActionTrait specialization
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| [88afc9] | 37 | #define DESCRIPTION "remove all bonds present between selected atoms"
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| [f63e41] | 38 | #undef SHORTFORM
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