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
|
Last change
on this file since 3c9ac3 was 78202b, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Adding potential action to parse and save atom fragment associations.
- Made KeySet serializable.
- added documentation on save and parse atom fragments.
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * ParseAtomFragmentsAction.def
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Mar 07, 2016
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | // all includes and forward declarations necessary for non-integral types below
|
|---|
| 9 | #include "Parameters/Validators/Specific/FilePresentValidator.hpp"
|
|---|
| 10 |
|
|---|
| 11 | // i.e. there is an integer with variable name Z that can be found in
|
|---|
| 12 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
|
|---|
| 13 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
|
|---|
| 14 | #define paramtypes (boost::filesystem::path)
|
|---|
| 15 | #define paramtokens ("parse-atom-fragments")
|
|---|
| 16 | #define paramdescriptions ("path to file containing atom fragments association container to parse")
|
|---|
| 17 | #define paramdefaults (NOPARAM_DEFAULT)
|
|---|
| 18 | #define paramreferences (atomfragments_file)
|
|---|
| 19 | #define paramvalids \
|
|---|
| 20 | (FilePresentValidator())
|
|---|
| 21 |
|
|---|
| 22 | #undef statetypes
|
|---|
| 23 | #undef statereferences
|
|---|
| 24 |
|
|---|
| 25 | // some defines for all the names, you may use ACTION, STATE and PARAMS
|
|---|
| 26 | #define CATEGORY Potential
|
|---|
| 27 | #define MENUNAME "potential"
|
|---|
| 28 | #define MENUPOSITION 1
|
|---|
| 29 | #define ACTIONNAME ParseAtomFragments
|
|---|
| 30 | #define TOKEN "parse-atom-fragments"
|
|---|
| 31 |
|
|---|
| 32 |
|
|---|
| 33 | // finally the information stored in the ActionTrait specialization
|
|---|
| 34 | #define DESCRIPTION "parses atom fragments association present in a file into World's container"
|
|---|
| 35 | #undef SHORTFORM
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
