#include <paircalculator.h>
Inheritance diagram for votca::xtp::PairCalculator:
Collaboration diagram for votca::xtp::PairCalculator:
Public Member Functions | |
| PairCalculator () | |
| virtual | ~PairCalculator () |
| bool | EvaluateFrame (Topology *top) |
| virtual void | EvaluatePair (Topology *top, QMPair *pair) |
 Public Member Functions inherited from votca::xtp::QMCalculator | |
| QMCalculator ()=default | |
| ~QMCalculator () override=default | |
| std::string | Identify () const override=0 |
| Calculator name. | |
| std::string | Package () const final |
| Package name. | |
| virtual bool | WriteToStateFile () const =0 |
| bool | EvaluateFrame (Topology &top) |
| void | Initialize (const tools::Property &opt) final |
| Initializes a calculator from an XML file with options. | |
| Public Member Functions inherited from votca::tools::Calculator | |
| Calculator ()=default | |
| virtual | ~Calculator ()=default |
| virtual std::string | Identify () const =0 |
| Calculator name. | |
| virtual std::string | Package () const =0 |
| Package name. | |
| virtual void | Initialize (const Property &user_options)=0 |
| Initializes a calculator from an XML file with options. | |
| void | setnThreads (Index nThreads) |
| Sets number of threads to use. | |
Additional Inherited Members | |
| Protected Member Functions inherited from votca::xtp::QMCalculator | |
| virtual void | ParseOptions (const tools::Property &opt)=0 |
| virtual bool | Evaluate (Topology &top)=0 |
| Protected Attributes inherited from votca::tools::Calculator | |
| Index | nThreads_ |
| bool | maverick_ |
Detailed Description
Definition at line 30 of file paircalculator.h.
Constructor & Destructor Documentation
◆ PairCalculator()
|
inline |
Definition at line 32 of file paircalculator.h.
◆ ~PairCalculator()
|
inlinevirtual |
Definition at line 33 of file paircalculator.h.
Member Function Documentation
◆ EvaluateFrame()
| bool votca::xtp::PairCalculator::EvaluateFrame | ( | Topology * | top | ) |
Definition at line 39 of file paircalculator.h.
◆ EvaluatePair()
|
inlinevirtual |
Definition at line 36 of file paircalculator.h.
The documentation for this class was generated from the following file:
- xtp/include/votca/xtp/paircalculator.h
