source: src/Jobs/WindowGrid_converter.hpp

Candidate_v1.6.1
Last change on this file was 17e4fd, checked in by Frederik Heber <heber@…>, 9 years ago

Added new option DoSmearElectronicCharges to FragmentationAutomationAction.

  • this uses ChargeSmearer: is prepared in InterfaceVMGJob and used in WindowGrid_converter.
  • VMGJob and VMGFragmentController need to pass along the DoSmearCharges option from the command-line.
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * WindowGrid_converter.hpp
3 *
4 * Created on: Dec 20, 2012
5 * Author: heber
6 */
7
8#ifndef WINDOWGRID_CONVERTER_HPP_
9#define WINDOWGRID_CONVERTER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16namespace VMG {
17 class Grid;
18}
19
20class SamplingGrid;
21
22namespace WindowGrid_converter {
23 /** Helper function to copy VMG's Grid onto the non-zero window of a SamplingGrid
24 *
25 * The code is very similar to SamplingGrid::addOntoWindow().
26 *
27 * @param grid grid with non-zero window
28 * @param prefactor factor for each added value, e.g. -1. makes a subtraction
29 * @param OpenBoundaryConditions states whether we have open (true) or
30 * periodic (false) boundary conditions
31 */
32 void addGridOntoWindow(
33 VMG::Grid& grid,
34 SamplingGrid &window,
35 const double prefactor,
36 const bool OpenBoundaryConditions = false);
37
38 /** Helper function to copy non-zero window in SamplingGrid onto VMG's Grid.
39 *
40 * The code is very similar to SamplingGrid::addOntoWindow().
41 *
42 * @param grid grid with non-zero window
43 * @param prefactor factor for each added value, e.g. -1. makes a subtraction
44 * @param OpenBoundaryConditions states whether we have open (true) or
45 * periodic (false) boundary conditions
46 */
47 void addWindowOntoGrid(
48 VMG::Grid& window,
49 const SamplingGrid &grid,
50 const double prefactor,
51 const bool OpenBoundaryConditions = false,
52 const bool DoSmearCharges = false);
53
54};
55
56
57#endif /* WINDOWGRID_CONVERTER_HPP_ */
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