Fix_FitPartialCharges
      
      
      
| Rev | Line |  | 
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| [b123a5] | 1 | /* | 
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|  | 2 | * WindowGrid_converter.hpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: Dec 20, 2012 | 
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|  | 5 | *      Author: heber | 
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|  | 6 | */ | 
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|  | 7 |  | 
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|  | 8 | #ifndef WINDOWGRID_CONVERTER_HPP_ | 
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|  | 9 | #define WINDOWGRID_CONVERTER_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 | namespace VMG { | 
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|  | 17 | class Grid; | 
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|  | 18 | } | 
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|  | 19 |  | 
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|  | 20 | class SamplingGrid; | 
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|  | 21 |  | 
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|  | 22 | namespace WindowGrid_converter { | 
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|  | 23 | /** Helper function to copy VMG's Grid onto the non-zero window of a SamplingGrid | 
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|  | 24 | * | 
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|  | 25 | * The code is very similar to SamplingGrid::addOntoWindow(). | 
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|  | 26 | * | 
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|  | 27 | * @param grid grid with non-zero window | 
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|  | 28 | * @param prefactor factor for each added value, e.g. -1. makes a subtraction | 
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| [d9d028] | 29 | * @param OpenBoundaryConditions states whether we have open (true) or | 
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|  | 30 | *        periodic (false) boundary conditions | 
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| [b123a5] | 31 | */ | 
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|  | 32 | void addGridOntoWindow( | 
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|  | 33 | VMG::Grid& grid, | 
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|  | 34 | SamplingGrid &window, | 
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| [d9d028] | 35 | const double prefactor, | 
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|  | 36 | const bool OpenBoundaryConditions = false); | 
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| [b123a5] | 37 |  | 
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|  | 38 | /** Helper function to copy non-zero window in SamplingGrid onto VMG's Grid. | 
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|  | 39 | * | 
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|  | 40 | * The code is very similar to SamplingGrid::addOntoWindow(). | 
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|  | 41 | * | 
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|  | 42 | * @param grid grid with non-zero window | 
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|  | 43 | * @param prefactor factor for each added value, e.g. -1. makes a subtraction | 
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| [27ef5c] | 44 | * @param OpenBoundaryConditions states whether we have open (true) or | 
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|  | 45 | *        periodic (false) boundary conditions | 
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| [b123a5] | 46 | */ | 
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|  | 47 | void addWindowOntoGrid( | 
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|  | 48 | VMG::Grid& window, | 
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|  | 49 | const SamplingGrid &grid, | 
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| [27ef5c] | 50 | const double prefactor, | 
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| [17e4fd] | 51 | const bool OpenBoundaryConditions = false, | 
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|  | 52 | const bool DoSmearCharges = false); | 
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| [b123a5] | 53 |  | 
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|  | 54 | }; | 
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|  | 55 |  | 
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|  | 56 |  | 
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|  | 57 | #endif /* WINDOWGRID_CONVERTER_HPP_ */ | 
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