Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
| Rev | Line | |
|---|
| [96c961] | 1 | /*
|
|---|
| 2 | * analysis_bonds.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Nov 7, 2009
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef ANALYSIS_BONDS_HPP_
|
|---|
| 9 | #define ANALYSIS_BONDS_HPP_
|
|---|
| 10 |
|
|---|
| [2bfc5b] | 11 | #include <vector>
|
|---|
| 12 |
|
|---|
| [96c961] | 13 | using namespace std;
|
|---|
| 14 |
|
|---|
| 15 | /*********************************************** includes ***********************************/
|
|---|
| 16 |
|
|---|
| 17 | // include config.h
|
|---|
| 18 | #ifdef HAVE_CONFIG_H
|
|---|
| 19 | #include <config.h>
|
|---|
| 20 | #endif
|
|---|
| 21 |
|
|---|
| [388049] | 22 | /*********************************************** defines ***********************************/
|
|---|
| 23 |
|
|---|
| [88b400] | 24 | const double HBRIDGEDISTANCE=3.5; //!< HBridge distance from PCCP Vol 10. 4802-4813
|
|---|
| [96c961] | 25 |
|
|---|
| 26 | /****************************************** forward declarations *****************************/
|
|---|
| 27 |
|
|---|
| [220cf37] | 28 | class element;
|
|---|
| 29 | class molecule;
|
|---|
| [96c961] | 30 |
|
|---|
| 31 | /********************************************** declarations *******************************/
|
|---|
| 32 |
|
|---|
| [220cf37] | 33 | void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
|
|---|
| [4eb4fe] | 34 | void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
|
|---|
| [220cf37] | 35 |
|
|---|
| [2bfc5b] | 36 | int CountHydrogenBridgeBonds(const std::vector<molecule *> &molecules, const element * InterfaceElement, const element * Interface2Element);
|
|---|
| 37 | int CountBondsOfTwo(const std::vector<molecule *> &molecules, const element * const first, const element * const second);
|
|---|
| 38 | int CountBondsOfThree(const std::vector<molecule *> &molecules, const element * const first, const element * const second, const element * const third);
|
|---|
| [388049] | 39 |
|
|---|
| [96c961] | 40 | #endif /* ANALYSIS_BONDS_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
