| 1 | /*
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| 2 | * SuspendInMoleculeAction.def
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| 3 | *
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| 4 | * Created on: Aug 26, 2010
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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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| 9 | #include <limits>
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| 10 | #include <vector>
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| 11 | #include "Atom/AtomicInfo.hpp"
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| 12 | #include "Bond/BondInfo.hpp"
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| 13 | #include "types.hpp"
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| 14 |
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| 15 | #include "LinearAlgebra/defs.hpp"
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| 16 | #include "Parameters/Validators/DummyValidator.hpp"
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| 17 | #include "Parameters/Validators/RangeValidator.hpp"
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| 18 | #include "Parameters/Validators/STLVectorValidator.hpp"
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| 19 | #include "Parameters/Validators/Ops_Validator.hpp"
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| 20 | #include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
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| 21 | #include "Parameters/Validators/Specific/VectorZeroOneComponentsValidator.hpp"
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| 22 |
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| 23 | // i.e. there is an integer with variable name Z that can be found in
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| 24 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 25 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 26 | #define paramtypes (double)(double)(double)(double)(bool)
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| 27 | #define paramtokens ("density")("min-distance")("random-atom-displacement")("random-molecule-displacement")("DoRotate")
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| 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")
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| 29 | #define paramdefaults (PARAM_DEFAULT(1.))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(false))
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| 30 | #define paramreferences (density)(mindistance)(RandAtomDisplacement)(RandMoleculeDisplacement)(DoRotate)
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| 31 | #define paramvalids \
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| 32 | (RangeValidator< double >(0., 1. - std::numeric_limits<double>::epsilon()) || RangeValidator< double >(1. + std::numeric_limits<double>::epsilon(), std::numeric_limits<double>::max())) \
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| 33 | (BoxLengthValidator()) \
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| 34 | (BoxLengthValidator()) \
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| 35 | (BoxLengthValidator()) \
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| 36 | (DummyValidator< bool >())
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| 37 |
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| 38 | #define statetypes (std::vector<AtomicInfo>)(std::vector<BondInfo>)(std::vector<AtomicInfo>)(std::vector<Vector>)
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| 39 | #define statereferences (clonedatoms)(clonedbonds)(movedatoms)(MovedToVector)
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| 40 |
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| 41 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 42 | #define CATEGORY Fill
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| 43 | #define MENUNAME "fill"
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| 44 | #define MENUPOSITION 1
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| 45 | #define ACTIONNAME SuspendInMolecule
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| 46 | #define TOKEN "suspend-in-molecule"
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| 47 |
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| 48 | // finally the information stored in the ActionTrait specialization
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| 49 | #define DESCRIPTION "\
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| 50 | suspend the simulation domain with already present molecules in the one \
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| 51 | selected molecule (must be sphere- or cube-like) such that in the domain the \
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| 52 | mean density is as specified"
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| 53 | #define SHORTFORM "u"
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