-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathmix.h
29 lines (27 loc) · 796 Bytes
/
mix.h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
#ifndef MIX_H
#define MIX_H
#include <string>
#include <vector>
#include "lennardJones.h"
#include "buckingham.h"
#include <cmath>
class Cmix
{
public:
Cmix(){;}
Cmix(string n1,string n2,string mix):name1(n1),name2(n2),szmixing(mix){;}
const string& getName1(){return name1;}
const string& getName2(){return name2;}
const string& getMixing(){return szmixing;}
void performMixing(vector<potential*> & vecPotential,vector<Cmix*> & vecId);
private:
potential *lj_mix(potential* & pot1, potential *& pot2, string mixingrule);
potential *geometric(potential *pot1, potential *pot2);
string name1;
string name2;
string szmixing;
potential * mixedPotential;
vector<Cmix*>::iterator itCmix;
vector<potential*>::iterator itPot;
};
#endif // MIX_H