Fix_FitPartialCharges
|
Last change
on this file since eaf08f was 867473, checked in by Frederik Heber <heber@…>, 11 years ago |
|
Added new RemoveAction for molecules.
- also add regression test.
- added remove-molecule to userguide.
|
-
Property mode
set to
100644
|
|
File size:
1.1 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * RemoveAction.def
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Dez 08, 2014
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | // all includes and forward declarations necessary for non-integral types below
|
|---|
| 9 | #include <map>
|
|---|
| 10 | #include <vector>
|
|---|
| 11 |
|
|---|
| 12 | #include "Atom/AtomicInfo.hpp"
|
|---|
| 13 |
|
|---|
| 14 | typedef std::map< moleculeId_t, std::vector<AtomicInfo> > molecules_atoms_t;
|
|---|
| 15 |
|
|---|
| 16 | // i.e. there is an integer with variable name Z that can be found in
|
|---|
| 17 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
|
|---|
| 18 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
|
|---|
| 19 | #undef paramtypes
|
|---|
| 20 | #undef paramtokens
|
|---|
| 21 | #undef paramdescriptions
|
|---|
| 22 | #undef paramdefaults
|
|---|
| 23 | #undef paramreferences
|
|---|
| 24 | #undef paramvalids
|
|---|
| 25 |
|
|---|
| 26 | #define statetypes (molecules_atoms_t)
|
|---|
| 27 | #define statereferences (MoleculeWalkers)
|
|---|
| 28 |
|
|---|
| 29 | // some defines for all the names, you may use ACTION, STATE and PARAMS
|
|---|
| 30 | #define CATEGORY Molecule
|
|---|
| 31 | #define MENUNAME "molecule"
|
|---|
| 32 | #define MENUPOSITION 1
|
|---|
| 33 | #define ACTIONNAME Remove
|
|---|
| 34 | #define TOKEN "remove-molecule"
|
|---|
| 35 |
|
|---|
| 36 |
|
|---|
| 37 | // finally the information stored in the ActionTrait specialization
|
|---|
| 38 | #define DESCRIPTION "remove selected molecules from the World including their atoms"
|
|---|
| 39 | #undef SHORTFORM
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
