Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * RotateToPrincipalAxisSystemAction.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 <vector>
|
|---|
| 10 |
|
|---|
| 11 | #include "Actions/Values.hpp"
|
|---|
| 12 | #include "Atom/AtomicInfo.hpp"
|
|---|
| 13 | #include "LinearAlgebra/Vector.hpp"
|
|---|
| 14 |
|
|---|
| 15 | #include "Parameters/Validators/Specific/VectorNotZeroValidator.hpp"
|
|---|
| 16 |
|
|---|
| 17 | // i.e. there is an integer with variable name Z that can be found in
|
|---|
| 18 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
|
|---|
| 19 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
|
|---|
| 20 | #define paramtypes (Vector)
|
|---|
| 21 | #define paramtokens ("rotate-to-principal-axis-system")
|
|---|
| 22 | #define paramdescriptions ("vector to which to align the biggest eigenvector with")
|
|---|
| 23 | #undef paramdefaults
|
|---|
| 24 | #define paramreferences (Axis)
|
|---|
| 25 | #define paramvalids \
|
|---|
| 26 | (VectorNotZeroValidator())
|
|---|
| 27 |
|
|---|
| 28 | #define statetypes (std::vector<AtomicInfo>)
|
|---|
| 29 | #define statereferences (undoinfo)
|
|---|
| 30 |
|
|---|
| 31 | // some defines for all the names, you may use ACTION, STATE and PARAMS
|
|---|
| 32 | #define CATEGORY Molecule
|
|---|
| 33 | #define MENUNAME "molecule"
|
|---|
| 34 | #define MENUPOSITION 9
|
|---|
| 35 | #define ACTIONNAME RotateToPrincipalAxisSystem
|
|---|
| 36 | #define TOKEN "rotate-to-principal-axis-system"
|
|---|
| 37 |
|
|---|
| 38 |
|
|---|
| 39 | // finally the information stored in the ActionTrait specialization
|
|---|
| 40 | #define DESCRIPTION "calculate the principal axis system of the specified molecule and rotate specified axis to align with main axis"
|
|---|
| 41 | #define SHORTFORM "m"
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
