Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
Line | |
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1 | #ifndef BOUNDARY_HPP_
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2 | #define BOUNDARY_HPP_
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3 |
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4 | /*********************************************** includes ***********************************/
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5 |
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6 | // include config.h
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7 | #ifdef HAVE_CONFIG_H
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8 | #include <config.h>
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9 | #endif
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10 |
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11 | #include <fstream>
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12 | #include <iosfwd>
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13 |
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14 | // STL headers
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15 | #include <map>
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16 |
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17 | #include "LinearAlgebra/defs.hpp"
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18 | #include "BoundaryMaps.hpp"
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19 |
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20 | /****************************************** forward declarations *****************************/
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21 |
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22 | class BoundaryPointSet;
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23 | class BoundaryLineSet;
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24 | class BoundaryTriangleSet;
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25 | class config;
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26 | class LinkedCell_deprecated;
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27 | class molecule;
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28 | class Tesselation;
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29 | class TesselPoint;
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30 | class Vector;
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31 |
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32 | /********************************************** definitions *********************************/
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33 |
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34 | enum { DEBUG=1 };
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35 | enum { DoSingleStepOutput=0 };
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36 | enum { SingleStepWidth=10 };
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37 |
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38 | /********************************************** declarations *******************************/
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39 |
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40 | double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename, bool DebugOutputEveryStep = false);
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41 | void FindConvexBorder(const molecule* const mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell_deprecated *LCList, const char *filename);
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42 | bool FindNonConvexBorder(molecule* const mol, Tesselation *&TesselStruct, const LinkedCell_deprecated *&LC, const double RADIUS, const char *tempbasename);
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43 | Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct);
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44 | double * GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem);
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45 | bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
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46 | void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix);
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47 |
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48 |
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49 | #endif /*BOUNDARY_HPP_*/
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