Add_FitFragmentPartialChargesAction
        Fix_ChargeSampling_PBC
        Fix_FitPartialCharges
      
      
        
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            Last change
 on this file since b6f776 was             33e801, checked in by Frederik Heber <heber@…>, 10 years ago           | 
        
        
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Added ParameterPair (i.e. "key = value;") to allow other string output. 
 
- this will solve the problem of vectors of key-value-pairs not properly
converted into a single string because of missing semicolon.
 - FIX: toCLIString used functions toPythonString if possible.
  
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Property                 mode
 set to                 
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            File size:
            1.1 KB
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| 1 | /*
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| 2 |  * Values.hpp
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| 3 |  *
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| 4 |  *  Created on: Jun 7, 2010
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| 5 |  *      Author: heber
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| 6 |  */
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| 7 | 
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| 8 | #ifndef VALUES_HPP_
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| 9 | #define VALUES_HPP_
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| 10 | 
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 | 
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| 16 | #include "LinearAlgebra/defs.hpp"
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| 17 | 
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| 18 | #include <string>
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| 19 | 
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| 20 | class Box;
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| 21 | class BoxVector;
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| 22 | class RealSpaceMatrix;
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| 23 | class Vector;
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| 24 | 
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| 25 | /** This is just a temporary container for values parsed from the command line.
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| 26 |  * I.e. this is only used within CommandLineParser, where VectorType and alikes
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| 27 |  * are registered as VectorValue and lateron inside the CommandLineQuery placed
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| 28 |  * into the real vector.
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| 29 |  */
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| 30 | struct VectorValue
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| 31 | {
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| 32 |   double vector[NDIM];
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| 33 | 
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| 34 |   Vector toVector() const;
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| 35 |   BoxVector toBoxVector(Box &_box) const;
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| 36 | };
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| 37 | 
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| 38 | /** This is just a temporary container for values parsed from the command line.
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| 39 |  * I.e. this is only used within CommandLineParser, where BoxType is registered
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| 40 |  * as BoxValue and lateron inside the CommandLineQuery placed into the real Box.
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| 41 |  */
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| 42 | struct RealSpaceMatrixValue
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| 43 | {
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| 44 |   double matrix[(NDIM*(NDIM+1))/2];
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| 45 | 
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| 46 |   RealSpaceMatrix toRealSpaceMatrix() const;
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| 47 | };
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| 48 | 
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| 49 | #endif /* VALUES_HPP_ */
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| 50 | 
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