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VMGDataFused.hpp

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Candidate_v1.6.1

Last change on this file was ff347f, checked in by Frederik Heber <heber@…>, 9 years ago

Added gathering of full and longrange forces into extra file.

added new structs to VMGDataFusedMap for summation.
tempcommit: we do not have the full index set available, hence it just accumulated all indices from all fragments into a sorted set and use this in lieu of the full index set. We need to check how the full solution is constructed and how indices to the particles and their force vectors can be assigned.
extended printFullSolution() by another table with short- and long-range forces.

File size: 1.1 KB

Line
1	/*
2	* VMGDataFused.hpp
3	*
4	* Created on: Aug 8, 2012
5	* Author: heber
6	*/
7
8	#ifndef VMGDATAFUSED_HPP_
9	#define VMGDATAFUSED_HPP_
10
11
12	// include config.h
13	#ifdef HAVE_CONFIG_H
14	#include <config.h>
15	#endif
16
17	/** This namespace contains a key for each data member in MPQCData.
18	*
19	* We need these keys as enumeration of the data members to allow
20	* generic algorithms to work on it.
21	*
22	* \note forward declarations are not enough as we need the true (but empty)
23	* instance when going throughb the list with boost::mpl::for_each.
24	*/
25	struct VMGDataFused {
26	// keys for sampled_potential
27	struct sampled_potential {};
28	struct both_sampled_potential {};
29	struct nuclei_long {};
30	struct electron_long {};
31	// keys for forces
32	struct forces {};
33
34	// keys for longrange
35	struct electron_longrange {};
36	struct electron_shortrange {};
37	struct nuclei_longrange {};
38	struct nuclei_shortrange {};
39	struct mixed_longrange {};
40	struct mixed_shortrange {};
41	struct total_longrange {};
42	struct total_shortrange {};
43
44	struct forces_longrange {};
45	struct forces_shortrange {};
46	};
47
48
49
50	#endif /* VMGDATAFUSED_HPP_ */

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