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
| Rev | Line | |
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| [96c961] | 1 | /*
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| 2 | * analysis_bonds.hpp
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| 3 | *
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| 4 | * Created on: Nov 7, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ANALYSIS_BONDS_HPP_
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| 9 | #define ANALYSIS_BONDS_HPP_
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| 10 |
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| [2bfc5b] | 11 | #include <vector>
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| 12 |
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| [96c961] | 13 | using namespace std;
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| 14 |
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| 15 | /*********************************************** includes ***********************************/
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| 16 |
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| 17 | // include config.h
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| 18 | #ifdef HAVE_CONFIG_H
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| 19 | #include <config.h>
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| 20 | #endif
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| 21 |
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| [388049] | 22 | /*********************************************** defines ***********************************/
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| 23 |
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| [88b400] | 24 | const double HBRIDGEDISTANCE=3.5; //!< HBridge distance from PCCP Vol 10. 4802-4813
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| [96c961] | 25 |
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| 26 | /****************************************** forward declarations *****************************/
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| 27 |
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| [220cf37] | 28 | class element;
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| 29 | class molecule;
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| [96c961] | 30 |
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| 31 | /********************************************** declarations *******************************/
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| 32 |
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| [220cf37] | 33 | void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
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| [4eb4fe] | 34 | void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
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| [220cf37] | 35 |
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| [2bfc5b] | 36 | int CountHydrogenBridgeBonds(const std::vector<molecule *> &molecules, const element * InterfaceElement, const element * Interface2Element);
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| 37 | int CountBondsOfTwo(const std::vector<molecule *> &molecules, const element * const first, const element * const second);
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| 38 | int CountBondsOfThree(const std::vector<molecule *> &molecules, const element * const first, const element * const second, const element * const third);
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| [388049] | 39 |
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| [96c961] | 40 | #endif /* ANALYSIS_BONDS_HPP_ */
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