ls1-MarDyn
ls1-MarDyn molecular dynamics code
Comp2Param.h
1#ifndef COMP2PARAM_H_
2#define COMP2PARAM_H_
3
4#include <vector>
5
6#include "molecules/Component.h"
7#include "molecules/Array2D.h"
8#include "molecules/ParaStrm.h"
9
10
16 public:
18 Comp2Param() : m_numcomp(0), m_ssparatbl(0,0) {}
19
23 Comp2Param(const std::vector<Component>& components,
24 const std::vector<double>& mixcoeff,
25 double epsRF, double rc, double rcLJ) :
26 m_numcomp(components.size()), m_ssparatbl(m_numcomp,m_numcomp)
27 {
28 initialize(components, mixcoeff, epsRF, rc, rcLJ);
29 }
30
32 ParaStrm& operator()(unsigned int i, unsigned int j) {
33 return m_ssparatbl(i,j);
34 }
35
41 void initialize(const std::vector<Component>& components, const std::vector<double>& mixcoeff, double epsRF, double rc, double rcLJ);
42
43 private:
44 unsigned int m_numcomp;
55 Array2D<ParaStrm> m_ssparatbl;
56};
57#endif /* COMP2PARAM_H_ */
Definition: Array2D.h:15
Definition: Comp2Param.h:15
void initialize(const std::vector< Component > &components, const std::vector< double > &mixcoeff, double epsRF, double rc, double rcLJ)
Initialize the parameter streams for each component-component table entry.
Definition: Comp2Param.cpp:10
ParaStrm & operator()(unsigned int i, unsigned int j)
Definition: Comp2Param.h:32
Comp2Param(const std::vector< Component > &components, const std::vector< double > &mixcoeff, double epsRF, double rc, double rcLJ)
Definition: Comp2Param.h:23
Comp2Param()
Definition: Comp2Param.h:18
Definition: ParaStrm.h:21