Fix_FitPartialCharges
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Last change
on this file since eaf08f was 6ba9ba, checked in by Frederik Heber <heber@…>, 13 years ago |
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Default values are properly set by the Action into their (Action)Parameters.
- we changed the boost::preprocessor magic to accomplish this.
- NODEFAULT -> NOPARAM_DEFAULT to be safe.
- it has been a hell of a lot of work to make it possible to add a construct
such as ", default" to the call of a function, either the comma or the
default is easy but both could only be accomplished via a list contained
in the sequence of default values. Because the list has an explicit NIL
element which is taken as NOPARAM_DEFAULT.
- PARAM_DEFAULT is a macro to wrap the default value into a list.
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Property mode
set to
100644
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File size:
1.3 KB
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| [1fd675] | 1 | /*
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| 2 | * AddEmptyBoundaryAction.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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| [24fbf3] | 9 | #include "Actions/Values.hpp"
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| [9cd6bf] | 10 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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| [1fd675] | 11 | #include "LinearAlgebra/Vector.hpp"
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| 12 |
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| [23958d] | 13 | #include "Parameters/Validators/Specific/VectorPositiveComponentsValidator.hpp"
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| [649aaa] | 14 |
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| [1fd675] | 15 | // i.e. there is an integer with variable name Z that can be found in
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| 16 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| [6ba9ba] | 17 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| [1fd675] | 18 | #define paramtypes (Vector)
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| [8a957e] | 19 | #define paramtokens ("add-empty-boundary")
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| [e4afb4] | 20 | #define paramdescriptions ("desired minimum distance to boundary for each axis over all atoms")
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| 21 | #undef paramdefaults
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| [1fd675] | 22 | #define paramreferences (boundary)
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| [23958d] | 23 | #define paramvalids \
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| 24 | (VectorPositiveComponentsValidator())
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| [1fd675] | 25 |
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| [9cd6bf] | 26 | #define statetypes (std::string)(RealSpaceMatrix)(Vector)
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| 27 | #define statereferences (undostring)(newdomain)(Min)
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| [1fd675] | 28 |
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| 29 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 30 | #define CATEGORY World
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| [052bfd8] | 31 | #define MENUNAME "world"
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| 32 | #define MENUPOSITION 1
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| [1fd675] | 33 | #define ACTIONNAME AddEmptyBoundary
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| [8a957e] | 34 | #define TOKEN "add-empty-boundary"
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| [1fd675] | 35 |
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| [24fbf3] | 36 |
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| 37 | // finally the information stored in the ActionTrait specialization
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| 38 | #define DESCRIPTION "change box to add an empty boundary around all atoms"
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| 39 | #define SHORTFORM "c"
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