| 1 | /*
|
|---|
| 2 | * ForceAnnealingAction.def
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Aug 02, 2014
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | // all includes and forward declarations necessary for non-integral types below
|
|---|
| 9 | #include <boost/filesystem/path.hpp>
|
|---|
| 10 |
|
|---|
| 11 | #include "Parameters/Validators/DummyValidator.hpp"
|
|---|
| 12 | #include "Parameters/Validators/GenericValidators.hpp"
|
|---|
| 13 | #include "Parameters/Validators/Ops_Validator.hpp"
|
|---|
| 14 |
|
|---|
| 15 | // i.e. there is an integer with variable name Z that can be found in
|
|---|
| 16 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
|
|---|
| 17 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
|
|---|
| 18 | #define paramtypes (boost::filesystem::path)(double)(unsigned int)(bool)
|
|---|
| 19 | #define paramtokens ("forces-file")("deltat")("steps")("output-every-step")
|
|---|
| 20 | #define paramdescriptions ("file containing")("time step width")("fixed number of optimization steps to be performed")("whether WorldTime should be increased and output written after every step, useful if optimization might hang")
|
|---|
| 21 | #define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(0.1))(NOPARAM_DEFAULT)(PARAM_DEFAULT("0"))
|
|---|
| 22 | #define paramreferences (forcesfile)(Deltat)(steps)(DoOutput)
|
|---|
| 23 | #define paramvalids \
|
|---|
| 24 | (DummyValidator< boost::filesystem::path >()) \
|
|---|
| 25 | (PositiveValidator< double >()) \
|
|---|
| 26 | (NotZeroValidator< unsigned int >()) \
|
|---|
| 27 | (DummyValidator<bool>())
|
|---|
| 28 |
|
|---|
| 29 | #define statetypes (std::vector<AtomicInfo>)(std::vector<AtomicInfo>)
|
|---|
| 30 | #define statereferences (UndoInfo)(RedoInfo)
|
|---|
| 31 |
|
|---|
| 32 | // some defines for all the names, you may use ACTION, STATE and PARAMS
|
|---|
| 33 | #define CATEGORY Molecule
|
|---|
| 34 | #define MENUNAME "molecule"
|
|---|
| 35 | #define MENUPOSITION 12
|
|---|
| 36 | #define ACTIONNAME ForceAnnealing
|
|---|
| 37 | #define TOKEN "force-annealing"
|
|---|
| 38 |
|
|---|
| 39 | // finally the information stored in the ActionTrait specialization
|
|---|
| 40 | #define DESCRIPTION "perform a single step optimizing the current forces acting on the atoms"
|
|---|
| 41 | #undef SHORTFORM
|
|---|
