Candidate_v1.6.1
ChemicalSpaceEvaluator
TremoloParser_IncreasedPrecision
|
Last change
on this file since fba720 was 7debff, checked in by Frederik Heber <heber@…>, 9 years ago |
|
VMGData additionally stores absolute residual.
- we check for absolute residual to be less than 1e-5 in any case, otherwise
issue a warning.
- either relative or absolute residual must be less than precision. This is
the check used by vmg. Otherwise we may get false failed convergence warnings
because not relative but absolute residual reached precision threshold.
|
-
Property mode
set to
100644
|
|
File size:
2.0 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/FragmentForces.hpp"
|
|---|
| 25 | #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
|
|---|
| 26 |
|
|---|
| 27 | /** This struct contains all returned data from an VMGJob
|
|---|
| 28 | *
|
|---|
| 29 | */
|
|---|
| 30 | struct VMGData
|
|---|
| 31 | {
|
|---|
| 32 | /** Constructor for class VMGData.
|
|---|
| 33 | *
|
|---|
| 34 | * \param _props properties of sampled potential
|
|---|
| 35 | */
|
|---|
| 36 | VMGData(const SamplingGridProperties &_props);
|
|---|
| 37 |
|
|---|
| 38 | /** Default constructor for class VMGData.
|
|---|
| 39 | *
|
|---|
| 40 | */
|
|---|
| 41 | VMGData();
|
|---|
| 42 |
|
|---|
| 43 | //!> sampled potential on the grid as output
|
|---|
| 44 | SamplingGrid sampled_potential;
|
|---|
| 45 | //!> sampled potential on the grid as output
|
|---|
| 46 | SamplingGrid both_sampled_potential;
|
|---|
| 47 | //!> nuclei long-range contribution to energy
|
|---|
| 48 | double nuclei_long;
|
|---|
| 49 | //!> electron long-range contribution to energy
|
|---|
| 50 | double electron_long;
|
|---|
| 51 | //!> force vectors of all nuclei
|
|---|
| 52 | FragmentForces forces;
|
|---|
| 53 |
|
|---|
| 54 | //!> internal value to check when we should sum forces and when not
|
|---|
| 55 | bool hasForces;
|
|---|
| 56 |
|
|---|
| 57 | //!> relative residual
|
|---|
| 58 | double relative_residual;
|
|---|
| 59 | //!> absolute residual
|
|---|
| 60 | double residual;
|
|---|
| 61 | //!> desired precision
|
|---|
| 62 | double precision;
|
|---|
| 63 |
|
|---|
| 64 | private:
|
|---|
| 65 | friend class boost::serialization::access;
|
|---|
| 66 | // serialization
|
|---|
| 67 | template <typename Archive>
|
|---|
| 68 | void serialize(Archive& ar, const unsigned int version)
|
|---|
| 69 | {
|
|---|
| 70 | ar & sampled_potential;
|
|---|
| 71 | if (version > 1)
|
|---|
| 72 | ar & both_sampled_potential;
|
|---|
| 73 | if (version > 0)
|
|---|
| 74 | ar & nuclei_long;
|
|---|
| 75 | ar & electron_long;
|
|---|
| 76 | if (version > 2) {
|
|---|
| 77 | ar & forces;
|
|---|
| 78 | hasForces = true;
|
|---|
| 79 | } else
|
|---|
| 80 | hasForces = false;
|
|---|
| 81 | if (version > 3) {
|
|---|
| 82 | ar & relative_residual;
|
|---|
| 83 | ar & residual;
|
|---|
| 84 | ar & precision;
|
|---|
| 85 | }
|
|---|
| 86 | }
|
|---|
| 87 | };
|
|---|
| 88 |
|
|---|
| 89 | BOOST_CLASS_VERSION(VMGData, 4)
|
|---|
| 90 |
|
|---|
| 91 | std::ostream & operator<<(std::ostream &ost, const VMGData &data);
|
|---|
| 92 |
|
|---|
| 93 |
|
|---|
| 94 | #endif /* VMGDATA_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
