source: src/Actions/MoleculeAction/SaveEnergiesAction.def

stable v1.7.0
Last change on this file 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
Line 
1/*
2 * SaveEnergiesAction.def
3 *
4 * Created on: Aug 26, 2010
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include "Parameters/Validators/Ops_Validator.hpp"
10#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
11
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"
14// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
15#define paramtypes (boost::filesystem::path)
16#define paramtokens ("save-energies")
17#define paramdescriptions ("name of the energies file to write to")
18#undef paramdefaults
19#define paramreferences (energiesfile)
20#define paramvalids \
21(!FilePresentValidator())
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
28#define MENUNAME "molecule"
29#define MENUPOSITION 12
30#define ACTIONNAME SaveEnergies
31#define TOKEN "save-energies"
32
33
34// finally the information stored in the ActionTrait specialization
35#define DESCRIPTION "save several energies (kinetic, momentum, mean force) per time step to file"
36#undef SHORTFORM
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