current-energy_tasep_ring_interaction.cpp

/***********************************************************
* Copyright (C) 2014  
* Authors: Hamid Teimouri & Daniel Celis
* Rice university--Department of Chemistry
* This file is distributed under the terms of the
* GNU General Public License as published by the
* Free Software Foundation; either version 3 of the
* License, or (at your option) any later version.
* http://www.gnu.org/copyleft/gpl.txt
***********************************************************/
//===========================================================================================================//
// Monte Carlo Siumulation of totally asymmetric simple exclusion process (TASEP) with interacting particles //
//================ for periodic boundary conditions (ring). Current vs. Interaction Energy ==================//
//===========================================================================================================//

// For details on the exact solution see:
//J. S. Hager, J. Krug, V. Popkov, and G. M. Schuts, "Minimal current phase and universal boundary layers in driven diffusive systems." Physical Review E, Volume 63, 056110.
#include <omp.h>
#include <iostream>
#include <fstream>
#include <sstream>
#include <cstring>
#include <math.h>
#include <time.h>
#include <numeric>
#include <cstdlib>
#include <vector>
#include <valarray>
#include <algorithm>
#include <cstddef>
#include <iomanip>
#include <ctime>
#include <cmath>
#include "ran3.h"
#define MBIG 1000000000
#define MSEED 161803398
#define MZ 0
#define FAC (1.0/MBIG)

using std::vector;
using namespace std;

long int dum;

const int L = 100;
long double T = 1e4;
long double Teq = T * 0.20;
long double Tdif = T - Teq;
long double dt = 0.01;
long double t;

int site;
int prevsite;
int nextsite;
int nnextsite;

long double J;

long double rho;
long double epsilon;
long double eps_min;
long double eps_max;
long double deps;
long double theta;
long double q;
long double r;
long double lattice[L+1], p[L+1], possibleEnter[L+1];
long double n_i_hop, q_hop, r_hop;

long int j, num, k, i, N;

long double lambda;
long double Jtheory;

///////////////////////// Functions.////////////////////////
void possible_enter()
{
	i = 1;
	k = 1;
	while (i < L)
	{
		if (lattice[i] == 0)
		{
			possibleEnter[k] = i;
			i++;
			k++;
		}
		else
		{
			i++;
		}	
	}
}

void initialise() // Initialize lattice.
{
	t = 0.0; // Initial time.
	J = 0.0; // Initial current
	num = 0;
	for (j = 1; j <= L; j++)
	{
		lattice[j]=0;  p[j]=1; possibleEnter[j] = 0;
	}
	n_i_hop = dt * p[L/2]; // The probability of hopping.
	q_hop = q * n_i_hop; // The probability of hopping.
	r_hop = r * n_i_hop; // The probability of hopping.
	while (num < N)
	{	
		possible_enter();
		site = possibleEnter[rand()%k + 1];
		lattice[site] = 1;
		num++;
	}
}
void boundary_interactions()
{ 	
	if (site == 1 && lattice[site] == 1 && lattice[nextsite] == 0)
	{
		// Ejection rate beta if in state (0,1)
		if (lattice[L] == lattice[nnextsite] && ran3(&dum) <= n_i_hop)
		{
			lattice[site] = 0;
			lattice[nextsite] = 1;
		}
		// Ejection rate r*beta if in state (1,1) => Disassociation
		if (lattice[L] != lattice[nnextsite])
		{
			if(lattice[L] == 1 && ran3(&dum) <= r_hop)
			{
				lattice[site] = 0;
				lattice[nextsite] = 1;
			}
			if(lattice[L] == 0 && ran3(&dum) <= q_hop)
			{
				lattice[site] = 0;
				lattice[nextsite] = 1;
			}
			
		}
	}
	
	if (site == L && lattice[site] == 1 && lattice[1] == 0)
	{
		// Ejection rate beta if in state (0,1)
		if (lattice[L-1] == lattice[2] && ran3(&dum) <= n_i_hop)
		{
			lattice[site] = 0;
			lattice[1] = 1;
		}
		// Ejection rate r*beta if in state (1,1) => Disassociation
		if (lattice[L-1] != lattice[2])
		{
			if(lattice[2] == 1 && ran3(&dum) <= q_hop)
			{
				lattice[site] = 0;
				lattice[1] = 1;
			}
			if(lattice[2] == 0 && ran3(&dum) <= r_hop)
			{
				lattice[site] = 0;
				lattice[1] = 1;
			}
			
		}
	}
	
	if (site == L-1 && lattice[site] == 1 && lattice[L] == 0)
	{
		// Ejection rate beta if in state (0,1)
		if (lattice[L-2] == lattice[1] && ran3(&dum) <= n_i_hop)
		{
			lattice[site] = 0;
			lattice[L] = 1;
		}
		// Ejection rate r*beta if in state (1,1) => Disassociation
		if (lattice[L-2] != lattice[1])
		{
			if(lattice[1] == 1 && ran3(&dum) <= q_hop)
			{
				lattice[site] = 0;
				lattice[L] = 1;
			}
			if(lattice[1] == 0 && ran3(&dum) <= r_hop)
			{
				lattice[site] = 0;
				lattice[L] = 1;
			}
			
		}
	}		
}
void move()
{
	for(j = 1; j <= L; j++)
	{
		site = rand()%L + 1; 
		prevsite = site - 1;
		nextsite = site + 1;
		nnextsite = nextsite + 1;
		boundary_interactions();
		if (lattice[site] == 1 && lattice[nextsite] == 0 && site >= 2 && site <= L-2)
		{
			if (lattice[prevsite] == lattice[nnextsite] && ran3(&dum) <= n_i_hop) // Bulk hopping with rate 1 if in state (0,1,0,0) or (1,1,0,1)
			{ 
				lattice[nextsite] = 1;      // moves to state (0,0,1,0) 
				lattice[site] = 0; 
				if (site == L/2 && t >= Teq)
				{
					
					J++;	
				}
			}
			if(lattice[prevsite] != lattice[nnextsite])
			{
				if(lattice[prevsite] == 1 && ran3(&dum) <= r_hop) // Bulk hopping with rate 1 if in state (1,1,0,0)
				{  
					lattice[nextsite] = 1;      // moves to state (1,0,1,0)
					lattice[site] = 0;      
					if (site == L/2 && t >= Teq)
					{
						J++;
					}
				}
				if(lattice[prevsite] == 0 && ran3(&dum) <= q_hop) // Bulk hopping with rate q if in state (0,1,0,1) => Binding
				{
					lattice[nextsite] = 1;      // moves to state (0,0,1,1) 
					lattice[site] = 0;
					if (site == L/2 && t >= Teq)
					{
						J++;
					}	
				}
			}
		} // End of site availability check.
	} // End of loop through array.
}

void update()
{
	dum=-time(NULL);
	ran3(&dum);
	for (t = 0; t < T; t += dt) // Time loop allows for better averaging, and allows the system to reach steady state.
	{
		move(); // Move function.
	} // End of time loop.
}

double cputime ( )
{

  double time;
  time = ( double ) clock ( ) / ( double ) CLOCKS_PER_SEC;
  
  return time;
}
//===================================================================//
//============================ MAIN CODE ============================//
//===================================================================//
int main()
{
	double cputime0;
	double cputime1;
	double cputime2;  
	const string program ="Monte Carlo Siumulation of totally asymmetric simple exclusion process (TASEP)";
	const string spaces(program.size(), '*');
	const string stars = spaces;
	cout<<"\n"<<endl;
	cout<<stars<<endl;
	cout<< program <<endl;
	cout << "for interacting particles with periodic boundaries (ring)." << endl;
	cout<< "Current vs Interaction Energy." <<endl;
	cout<<stars<<endl;
	
	char key[] = "n";
	char buffer[80];
	string tc;
	
	cout<< "\nrho: ";
	cin>> rho;
	cin.ignore();
	
	N = int(L*rho);
	
	printf ("Thermodynamically consistent attraction and repulsion rates (y/n)? Default: yes. If no, 0 <= epsilon <= 1.\n");
	fflush (stdout);
	scanf ("%79s",buffer);
	
	cout<< "E_min = ";
	cin>> eps_min;
	cin.ignore();
	
	cout<< "E_max = ";
	cin>> eps_max;
	cin.ignore();
	
	cout<< "dE = ";
	cin>> deps;
	cin.ignore();
   
	if (strcmp (key,buffer) != 0)
	{
		cout<< "theta = ";
		cin>> theta;
		cin.ignore();
		
		tc = "C";		
	}
	
	cout<< "\n" << stars <<endl;
	
	if (strcmp (key,buffer) == 0)
	{
		cout<< "Exact Solution:\n" <<endl;
		cout<< " J. S. Hager, J. Krug, V. Popkov, and G. M. Schuts" << endl;
		cout<< " ''Minimal current phase and universal boundary layers in driven diffusive systems.''" <<endl;
		cout<< " Physical Review E, Volume 63, 056110.\n" <<endl;
		cout<< " lambda = 1/( sqrt( 4*rho*( 1-rho ) ) ) + sqrt( 1/( 4*rho*( 1-rho ) ) - 1 + q/r )" <<endl;
		cout<< " J = ( lambda - epsilon * sqrt( 4*rho*( 1-rho ) ) )/pow( lambda, 3 )" <<endl;
		cout<< " Density = rho = "<< rho <<endl;
		cout<< "\n" << stars <<endl;
		
		tc = "I";
	}
	
	cout<< "Parameters:\n" <<endl;
	cout<< " L = " << L << endl;
	cout<< " T = " << T << endl;
	cout<< " dt = " << dt <<endl;
	cout<< " rho = " << rho << endl;
	cout<< " N = " << N << endl;
	cout<< " E_min = " << eps_min << endl;
	cout<< " E_max = " << eps_max << endl;
	cout<< " dE = " << deps << endl;
	if (strcmp (key,buffer) != 0)
	{
		cout<< " theta = " << theta << endl;
	}
	cout<< "\n" << stars <<endl;
    
	std::ostringstream fileNameStreamS("");
	if (strcmp (key,buffer) != 0)
	{
		fileNameStreamS << tc << "_RS_JE" << "[" << eps_min << "," << eps_max << "]" << "_th=" << theta <<"_rho="<< rho <<".txt";
	}
	if (strcmp (key,buffer) == 0)
	{
		fileNameStreamS << tc << "_RS_JE" << "[" << eps_min << "," << eps_max << "]" <<"_rho="<< rho <<".txt";
	}
    	std::string fileNameS = fileNameStreamS.str();
	ofstream q1(fileNameS.c_str());
	
	std::ostringstream fileNameStreamT("");
	if (strcmp (key,buffer) != 0)
	{
		fileNameStreamT << tc << "_RT_JE" << "[" << eps_min << "," << eps_max << "]" << "_th=" << theta <<"_rho="<< rho <<".txt";
	}
	if (strcmp (key,buffer) == 0)
	{
		fileNameStreamT << tc << "_RT_JE" << "[" << eps_min << "," << eps_max << "]" <<"_rho="<< rho <<".txt";
	}
    	std::string fileNameT = fileNameStreamT.str();
	ofstream q2(fileNameT.c_str());
	
	#pragma omp parallel
	#pragma omp for lastprivate(lattice, J)
	
	epsilon = eps_min;
	while(epsilon <= eps_max + deps)
	{
		if (strcmp (key,buffer) != 0)
		{
			q=exp(theta*epsilon);
			r=exp((theta-1)*epsilon);		
		}
		
		if (strcmp (key,buffer) == 0)
		{
			q = 1 - epsilon;
			r = 1 + epsilon;
		}
		
		lambda = pow((r/q),0.25)*(1.0/( sqrt(4.0*rho*(1.0-rho)) ) + sqrt( 1.0/(4.0*rho*(1.0-rho)) - 1.0 + q/r ));
		Jtheory = ( lambda - epsilon*sqrt( 4.0*rho*(1.0-rho) ) )/pow(lambda,3.0);
		q2<< epsilon <<" "<< Jtheory <<endl;
		
		initialise();
		update();
		q1<< epsilon << " " << J/Tdif << endl;
		epsilon += deps;
	}
	q1.close();
	q2.close();
        cputime2 = cputime ();
        cputime0 = cputime2 - cputime1;
	cout<< "Simulation Results:\n" <<endl;
	cout << "\n  Elapsed cpu time for main computation:" <<endl;
	cout << "  " << cputime2 << " seconds." <<endl;
	cout<< "\n" << stars <<endl;
	
	std::ostringstream fileNameStreamL("");
	if (strcmp (key,buffer) != 0)
	{
		fileNameStreamL << tc << "_L_JE" << "[" << eps_min << "," << eps_max << "]" << "_th=" << theta <<"_rho="<< rho <<".txt";
	}
	if (strcmp (key,buffer) == 0)
	{
		fileNameStreamL << tc << "_L_JE" << "[" << eps_min << "," << eps_max << "]" <<"_rho="<< rho <<".txt";
	}
    	std::string fileNameL = fileNameStreamL.str();
	ofstream q3(fileNameL.c_str());
	
	if (strcmp (key,buffer) != 0)
	{
		q3<< "\tThermodynamically consistent.\n" <<endl;
	}
	if (strcmp (key,buffer) == 0)
	{
		q3<< "\tThermodynamically inconsistent.\n" <<endl;
	}
	q3<< stars <<endl;
	q3<< "Parameters:\n" <<endl;
	q3<< " L = " << L << endl;
	q3<< " T = " << T << endl;
	q3<< " dt = " << dt <<endl;
	q3<< " rho = " << rho << endl;
	q3<< " N = " << N << endl;
	q3<< " E_min = " << eps_min << endl;
	q3<< " E_max = " << eps_max << endl;
	q3<< " dE = " << deps << endl;
	if (strcmp (key,buffer) != 0)
	{
		q3<< " theta = " << theta << endl;
	}
	q3<< "\n" << stars << endl;
	
	if (strcmp (key,buffer) == 0)
	{
		q3<< "Exact Solution:\n" <<endl;
		q3<< " J. S. Hager, J. Krug, V. Popkov, and G. M. Schuts" << endl;
		q3<< " ''Minimal current phase and universal boundary layers in driven diffusive systems.''" <<endl;
		q3<< " Physical Review E, Volume 63, 056110.\n" <<endl;
		q3<< " lambda = 1/( sqrt( 4*rho*( 1-rho ) ) ) + sqrt( 1/( 4*rho*( 1-rho ) ) - 1 + q/r )" <<endl;
		q3<< " J = ( lambda - epsilon * sqrt( 4*rho*( 1-rho ) ) )/pow( lambda, 3 )" <<endl;
		q3<< " Density = rho = "<< rho <<endl;
		q3<< "\n" << stars << endl;
	}
	
	q3<< "Simulation Results:\n" <<endl;
	q3<< " Elapsed cpu time for main computation:\n";
	q3<< "  " << cputime2 << " seconds" <<endl;
	q3<< "\n" << stars <<endl;
	q3.close();
}