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OpenMD::HBondGeometric Class Reference
Hydrogen Bonding statistics using geometric criteria. More...
#include <HBondGeometric.hpp>
Inheritance diagram for OpenMD::HBondGeometric:
Public Member Functions | |
| HBondGeometric (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, double rCut, double thetaCut, int nbins) | |
| virtual void | process () |
| Public Member Functions inherited from OpenMD::StaticAnalyser | |
| StaticAnalyser (SimInfo *info, const std::string &filename, unsigned int nbins) | |
| void | setOutputName (const std::string &filename) |
| const std::string & | getOutputFileName () const |
| void | setStep (int step) |
| int | getStep () const |
| const std::string & | getAnalysisType () const |
| void | setAnalysisType (const std::string &type) |
| void | setParameterString (const std::string ¶ms) |
Additional Inherited Members | |
| Protected Member Functions inherited from OpenMD::StaticAnalyser | |
| virtual void | writeOutput () |
| Protected Attributes inherited from OpenMD::StaticAnalyser | |
| SimInfo * | info_ {nullptr} |
| std::string | dumpFilename_ |
| int | step_ |
| unsigned int | nBins_ |
| std::string | outputFilename_ |
| std::string | analysisType_ |
| std::string | paramString_ |
| std::vector< OutputData > | data_ |
| std::vector< AtomType * > | outputTypes_ |
Detailed Description
Hydrogen Bonding statistics using geometric criteria.
Computes hydrogen bonding statistics using structural information:
"Hydrogen-bond dynamics for the extended simple point-carge model of water" by F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. E 62(1), 579-587 (2000).
Definition at line 68 of file HBondGeometric.hpp.
Constructor & Destructor Documentation
◆ HBondGeometric()
| OpenMD::HBondGeometric::HBondGeometric | ( | SimInfo * | info, |
| const std::string & | filename, | ||
| const std::string & | sele1, | ||
| const std::string & | sele2, | ||
| double | rCut, | ||
| double | thetaCut, | ||
| int | nbins ) |
Definition at line 59 of file HBondGeometric.cpp.
Member Function Documentation
◆ process()
|
virtual |
Implements OpenMD::StaticAnalyser.
Definition at line 98 of file HBondGeometric.cpp.
The documentation for this class was generated from the following files:
- applications/staticProps/HBondGeometric.hpp
- applications/staticProps/HBondGeometric.cpp
