source: src/Actions/FillAction/SuspendInMoleculeAction.def@ f01769

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Last change on this file since f01769 was 2440ce, checked in by Frederik Heber <heber@…>, 10 years ago

FIX: Changed SuspendInMoleculeAction to catch segfault when rho=1 was given.

  • however, the action is still not tested to work.
  • TESTFIX: suspend-in-water gets parameter density via "density" not via "suspend-in-water", set desired density to faulting 1 for the moment.
  • TESTFIX: added water molecule to test.conf, to have at least two molecules.
  • Property mode set to 100644
File size: 2.5 KB
Line 
1/*
2 * SuspendInMoleculeAction.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 <limits>
10#include <vector>
11#include "Atom/AtomicInfo.hpp"
12#include "Bond/BondInfo.hpp"
13#include "types.hpp"
14
15#include "LinearAlgebra/defs.hpp"
16#include "Parameters/Validators/DummyValidator.hpp"
17#include "Parameters/Validators/RangeValidator.hpp"
18#include "Parameters/Validators/STLVectorValidator.hpp"
19#include "Parameters/Validators/Ops_Validator.hpp"
20#include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
21#include "Parameters/Validators/Specific/VectorZeroOneComponentsValidator.hpp"
22
23// i.e. there is an integer with variable name Z that can be found in
24// ValueStorage by the token "Z" -> first column: int, Z, "Z"
25// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
26#define paramtypes (double)(double)(double)(double)(bool)
27#define paramtokens ("density")("min-distance")("random-atom-displacement")("random-molecule-displacement")("DoRotate")
28#define paramdescriptions ("desired density for the total domain, unequal 1.")("minimum distance of water molecules to present atoms")("magnitude of random atom displacement")("magnitude of random molecule displacement")("whether to rotate or not")
29#define paramdefaults (PARAM_DEFAULT(1.))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(false))
30#define paramreferences (density)(mindistance)(RandAtomDisplacement)(RandMoleculeDisplacement)(DoRotate)
31#define paramvalids \
32(RangeValidator< double >(0., 1. - std::numeric_limits<double>::epsilon()) || RangeValidator< double >(1. + std::numeric_limits<double>::epsilon(), std::numeric_limits<double>::max())) \
33(BoxLengthValidator()) \
34(BoxLengthValidator()) \
35(BoxLengthValidator()) \
36(DummyValidator< bool >())
37
38#define statetypes (std::vector<AtomicInfo>)(std::vector<BondInfo>)(std::vector<AtomicInfo>)(std::vector<Vector>)
39#define statereferences (clonedatoms)(clonedbonds)(movedatoms)(MovedToVector)
40
41// some defines for all the names, you may use ACTION, STATE and PARAMS
42#define CATEGORY Fill
43#define MENUNAME "fill"
44#define MENUPOSITION 1
45#define ACTIONNAME SuspendInMolecule
46#define TOKEN "suspend-in-molecule"
47
48// finally the information stored in the ActionTrait specialization
49#define DESCRIPTION "\
50suspend the simulation domain with already present molecules in the one \
51selected molecule (must be sphere- or cube-like) such that in the domain the \
52mean density is as specified"
53#define SHORTFORM "u"
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