source: src/Actions/MoleculeAction/SaveEnergiesAction.def@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was d40189, checked in by Frederik Heber <frederik.heber@…>, 5 years ago

OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies.

  • added force and momentum calculation.
  • TESTS: adapted test.ekin test file and integration/MolecularDynamics tests.
  • DOCU: Adapted userguide for changed action.
  • Property mode set to 100644
File size: 1.2 KB
RevLine 
[1fd675]1/*
[d40189]2 * SaveEnergiesAction.def
[1fd675]3 *
4 * Created on: Aug 26, 2010
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
[23958d]9#include "Parameters/Validators/Ops_Validator.hpp"
10#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
[649aaa]11
[1fd675]12// i.e. there is an integer with variable name Z that can be found in
13// ValueStorage by the token "Z" -> first column: int, Z, "Z"
[6ba9ba]14// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
[e4afb4]15#define paramtypes (boost::filesystem::path)
[d40189]16#define paramtokens ("save-energies")
17#define paramdescriptions ("name of the energies file to write to")
[e4afb4]18#undef paramdefaults
[d40189]19#define paramreferences (energiesfile)
[23958d]20#define paramvalids \
21(!FilePresentValidator())
[1fd675]22
23#undef statetypes
24#undef statereferences
25
26// some defines for all the names, you may use ACTION, STATE and PARAMS
27#define CATEGORY Molecule
[052bfd8]28#define MENUNAME "molecule"
29#define MENUPOSITION 12
[d40189]30#define ACTIONNAME SaveEnergies
31#define TOKEN "save-energies"
[1fd675]32
[24fbf3]33
34// finally the information stored in the ActionTrait specialization
[d40189]35#define DESCRIPTION "save several energies (kinetic, momentum, mean force) per time step to file"
[8009ce]36#undef SHORTFORM
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