Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
stable
|
Last change
on this file since 3e334e was 9861d0, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
|
BondVectors now return subset of BondVectors for a given atom.
- functionality extracted from ForceAnnealing::annealWithBondgraph().
- also the mapped_t type is now kept up-to-date internally as we need it
for returning the subset efficiently over a number of atoms, e.g. all
in the given range.
- also moved a few simple implementations over to _impl module.
|
-
Property mode
set to
100644
|
|
File size:
1.4 KB
|
| Rev | Line | |
|---|
| [d51e62] | 1 | /*
|
|---|
| 2 | * BondVectors_impl.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Jun 13, 2017
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 |
|
|---|
| 9 | #ifndef DYNAMICS_BONDVECTORS_IMPL_HPP_
|
|---|
| 10 | #define DYNAMICS_BONDVECTORS_IMPL_HPP_
|
|---|
| 11 |
|
|---|
| 12 | // include config.h
|
|---|
| 13 | #ifdef HAVE_CONFIG_H
|
|---|
| 14 | #include <config.h>
|
|---|
| 15 | #endif
|
|---|
| 16 |
|
|---|
| 17 | #include "BondVectors.hpp"
|
|---|
| 18 |
|
|---|
| 19 | #include <algorithm>
|
|---|
| 20 |
|
|---|
| 21 | #include "Atom/atom.hpp"
|
|---|
| 22 |
|
|---|
| [9861d0] | 23 | BondVectors::BondVectors() :
|
|---|
| 24 | map_is_dirty(false),
|
|---|
| 25 | current_step_for_map((size_t)-1)
|
|---|
| 26 | {}
|
|---|
| 27 |
|
|---|
| [d51e62] | 28 | template <class T>
|
|---|
| 29 | void BondVectors::setFromAtomRange(
|
|---|
| 30 | typename T::iterator _start,
|
|---|
| 31 | typename T::iterator _end,
|
|---|
| 32 | const size_t &_step)
|
|---|
| 33 | {
|
|---|
| 34 | container.clear();
|
|---|
| 35 | for (typename T::iterator iter = _start; iter != _end; ++iter) {
|
|---|
| 36 | const atom &walker = **iter;
|
|---|
| 37 | const BondList &ListOfBonds = walker.getListOfBondsAtStep(_step);
|
|---|
| 38 | container.insert(container.end(), ListOfBonds.begin(), ListOfBonds.end());
|
|---|
| 39 | }
|
|---|
| 40 | // sort and make unique
|
|---|
| 41 | std::sort(container.begin(), container.end());
|
|---|
| 42 | container.erase(std::unique(container.begin(), container.end()), container.end());
|
|---|
| [9861d0] | 43 | map_is_dirty = true;
|
|---|
| 44 | }
|
|---|
| 45 |
|
|---|
| 46 | const BondVectors::mapped_t&
|
|---|
| 47 | BondVectors::getBondVectorsAtStep(const size_t &_step) const
|
|---|
| 48 | {
|
|---|
| 49 | if (map_is_dirty || (current_step_for_map != _step))
|
|---|
| 50 | recalculateBondVectorsAtStep(_step);
|
|---|
| 51 | return current_mapped_vectors;
|
|---|
| [d51e62] | 52 | }
|
|---|
| 53 |
|
|---|
| [9861d0] | 54 | const BondVectors::container_t&
|
|---|
| 55 | BondVectors::getSorted() const
|
|---|
| 56 | {
|
|---|
| 57 | ASSERT( !container.empty(),
|
|---|
| 58 | "BondVectors::getSorted() - empty internal container, not set properly?");
|
|---|
| 59 | return container;
|
|---|
| 60 | }
|
|---|
| [d51e62] | 61 |
|
|---|
| 62 | #endif /* DYNAMICS_BONDVECTORS_IMPL_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
