source: src/Actions/FragmentationAction/MolecularDynamicsAction.def@ 23b6cf

Last change on this file since 23b6cf was 553c54, checked in by Frederik Heber <heber@…>, 11 years ago

Added option keep-bondgraph to MolecularDynamicsAction and StructuralOptimizationAction.

  • this removes the actions to re-create the bond graph per MD/OPT step from the sequence of actions.
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * MolecularDynamicsAction.def
3 *
4 * Created on: Jun 14, 2013
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include "Parameters/Validators/GenericValidators.hpp"
10
11// i.e. there is an integer with variable name Z that can be found in
12// ValueStorage by the token "Z" -> first column: int, Z, "Z"
13// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
14#define paramtypes (unsigned int)(bool)(bool)
15#define paramtokens ("steps")("output-every-step")("keep-bondgraph")
16#define paramdescriptions ("numer of MD steps to perform")("whether World should be written after every step, useful if integration might hang")("whether the bond graph should be kept the same during each step and not updated")
17#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))(PARAM_DEFAULT("0"))
18#define paramreferences (steps)(DoOutput)(DontCreateGraphEachStep)
19#define paramvalids \
20(NotZeroValidator< unsigned int >()) \
21(DummyValidator<bool>()) \
22(DummyValidator<bool>())
23
24#undef statetypes
25#undef statereferences
26
27// some defines for all the names, you may use ACTION, STATE and PARAMS
28#define CATEGORY Fragmentation
29#define MENUNAME "fragmentation"
30#define MENUPOSITION 6
31#define ACTIONNAME MolecularDynamics
32#define TOKEN "molecular-dynamics"
33
34
35// finally the information stored in the ActionTrait specialization
36#define DESCRIPTION "perform a number of molecular dynamics time integration with forces from fragment solutions"
37#undef SHORTFORM
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