|
Last change
on this file since 2d50a2 was e355b31, checked in by Frederik Heber <heber@…>, 12 years ago |
|
Added both_sampled_potential to VMGData, analogous to nuclei_longrange.
- AnalyseFragmentationResultsAction sets both both_sampled_potential and
nuclei_longrange from second set of longrange calculations.
- we require the combined potential for fitting partial nuclei charges
- fixed typo in testsuite-fragmentation-analyse-fragment-results.at
|
-
Property mode
set to
100644
|
|
File size:
1.4 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * VMGData.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Aug 6, 2012
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef VMGDATA_HPP_
|
|---|
| 9 | #define VMGDATA_HPP_
|
|---|
| 10 |
|
|---|
| 11 |
|
|---|
| 12 | // include config.h
|
|---|
| 13 | #ifdef HAVE_CONFIG_H
|
|---|
| 14 | #include <config.h>
|
|---|
| 15 | #endif
|
|---|
| 16 |
|
|---|
| 17 |
|
|---|
| 18 | #include <boost/serialization/access.hpp>
|
|---|
| 19 | #include <boost/serialization/vector.hpp>
|
|---|
| 20 |
|
|---|
| 21 | #include <iosfwd>
|
|---|
| 22 | #include <vector>
|
|---|
| 23 |
|
|---|
| 24 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
|
|---|
| 25 |
|
|---|
| 26 | /** This struct contains all returned data from an VMGJob
|
|---|
| 27 | *
|
|---|
| 28 | */
|
|---|
| 29 | struct VMGData
|
|---|
| 30 | {
|
|---|
| 31 | /** Constructor for class VMGData.
|
|---|
| 32 | *
|
|---|
| 33 | * \param _props properties of sampled potential
|
|---|
| 34 | */
|
|---|
| 35 | VMGData(const SamplingGridProperties &_props);
|
|---|
| 36 |
|
|---|
| 37 | /** Default constructor for class VMGData.
|
|---|
| 38 | *
|
|---|
| 39 | */
|
|---|
| 40 | VMGData();
|
|---|
| 41 |
|
|---|
| 42 | //!> sampled potential on the grid as output
|
|---|
| 43 | SamplingGrid sampled_potential;
|
|---|
| 44 | //!> sampled potential on the grid as output
|
|---|
| 45 | SamplingGrid both_sampled_potential;
|
|---|
| 46 | //!> nuclei long-range contribution to energy
|
|---|
| 47 | double nuclei_long;
|
|---|
| 48 | //!> electron long-range contribution to energy
|
|---|
| 49 | double electron_long;
|
|---|
| 50 |
|
|---|
| 51 | private:
|
|---|
| 52 | friend class boost::serialization::access;
|
|---|
| 53 | // serialization
|
|---|
| 54 | template <typename Archive>
|
|---|
| 55 | void serialize(Archive& ar, const unsigned int version)
|
|---|
| 56 | {
|
|---|
| 57 | ar & sampled_potential;
|
|---|
| 58 | if (version > 1)
|
|---|
| 59 | ar & both_sampled_potential;
|
|---|
| 60 | if (version > 0)
|
|---|
| 61 | ar & nuclei_long;
|
|---|
| 62 | ar & electron_long;
|
|---|
| 63 | }
|
|---|
| 64 | };
|
|---|
| 65 |
|
|---|
| 66 | BOOST_CLASS_VERSION(VMGData, 2)
|
|---|
| 67 |
|
|---|
| 68 | std::ostream & operator<<(std::ostream &ost, const VMGData &data);
|
|---|
| 69 |
|
|---|
| 70 |
|
|---|
| 71 | #endif /* VMGDATA_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
