source: src/LinkedCell/types.hpp@ 7516f6

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 7516f6 was 7daf73, checked in by Frederik Heber <heber@…>, 9 years ago

LinkedCell's LinkedList is now a vector and no longer a set.

  • this was causing conflicts in tests as the order of the atoms/TesselPoints in the LinkedList returned by getAllNeighbors() would depend on the order in memory and not on the geometrical ordering or on the ids.
  • TESTFIX: needed to replace use of insert() in (unit)tests by push_back. But all in all only Molecules Removal regression test's pdb file is affected.
  • Property mode set to 100644
File size: 751 bytes
RevLine 
[794bc8]1/*
2 * types.hpp
3 *
4 * Created on: Nov 15, 2011
5 * Author: heber
6 */
7
8#ifndef LINKEDCELL_TYPES_HPP_
9#define LINKEDCELL_TYPES_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
[fbbcde]16#include <set>
[794bc8]17#include <vector>
18
19#include <boost/multi_array.hpp>
20
[95422c]21#include "LinearAlgebra/defs.hpp"
22
[794bc8]23class TesselPoint;
24
25namespace LinkedCell {
26
[b3fb31]27 //< Upper bound for number of cell nodes used in sensibility check on allocation.
28 enum { MAX_LINKEDCELLNODES = 1000000 };
29
[794bc8]30 class LinkedCell;
31
[5344e4]32 //!> linked list of tesselpoints
[7daf73]33 typedef std::vector<const TesselPoint *> LinkedList;
[5344e4]34
[794bc8]35 //!> three-dimensional array of LinkedCell instances
[95422c]36 typedef boost::multi_array<LinkedCell *, NDIM> LinkedCellArray;
[794bc8]37}
38
[4459fc]39
[794bc8]40#endif /* LINKEDCELL_TYPES_HPP_ */
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