InterfaceCode/Lattice_3d.h at master · cdeljunco/InterfaceCode · GitHub

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
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
/*
Library of functions for lattice gas simulations and otherwise. C++ implemntations, making them classes.
Note: the vast majority of this is not used for the red/blue cluster & interface analysis.
*/
#ifndef SOSGAURD
#define SOSGAURD
#include <cstdlib>
#include <iostream>
#include <stdio.h>
#include <fstream>
#include <vector>
#include "Utilities.h"
#include "Cluster_analysis.h"
#endif
#define FLAG_MAX 2
using namespace std;


class Lattice_3d: public Utilities, public Cluster_analysis {

private:

    int N, Lx, Ly, maxstep, size, asize, sollocprobe, nsol, hsol, cts;
	double epsilon, Te, epsilon1;
	int istheresolute;
	int countlattice;
	double v_e_HS;
	double Umbrella;
	double mu;
	double rad;
	double coarsegrain;
	double K_umbrella;
	int delta_rad;
	double deltaint;
	int extent;
	int count[FLAG_MAX];

public:

    int hstats_cap;
    int countmovie;
    ofstream freenergy,Covariance;
    gsl_rng *r;
    long int randomseed;
    int SOSTYPEDEF;
    int GAUSSIAN;

    vector< vector < vector<int> > > nocc;
    vector< vector < vector<int> > > nocc1;
    vector< vector < vector<int> > > nocctemp;
    double rsol[20][3];
    vector< vector< vector < vector<double> > > > cv;
    vector< vector< vector < vector<double> > > > cv1;
    vector<double> cr;
    vector<double> hstats;
    vector<double> hstatscap;
    vector<double> hinstant;
    ofstream fileout,fileout1;
    //fftw_complex *heightreal,*heightfourier,**heightfourier_sol;
    //fftw_plan p;
    Lattice_3d();
    int box[3];
    ~Lattice_3d();
    void initialize(int, int , int);
    void initializenocc();
    void writeoutlattice_XYZ(char *);
    void writeoutnocclattice_XYZ(char *);
    void runmontecarlopropagate_lattice(int ,int,double);
    double montecarlopropagate_lattice(int,double);
    void att_movesolute();
    void att_changerad();
    double energy_modify();
    double Umbrellabias();
    double volumeoccsolute();
    double volumeincell(double *,int, int,int);
    void writesolstats_lattice(int);
    double energyint_lattice(int, int,int);
    double r2(double,double,double);
    void setnewrad(double);
    int checkbox(double *,int, int,int);
    void cube_sphere_overlap_MC();
    void cube_cube_overlap_MC();
    void whichbox(int*,double,double,double);
    int deltafromrad(double);
    void att_flip_rad();
    double energy_lattice_total();
    double energy_lattice_total(double,double);
    void computehstats();
    void computehstats_cap();
    void computeinstantinterface();
    void compute1Dcircularinterface(int);
    void reinitialize_hstatscap();
    void setnewepsilon(double);
    void neighborlist(int *,int,int,int);
};