int main(int argc, char** argv) {
#ifdef OMP1
cout << "OPENMP SIMULATION" << endl;
#endif
#ifdef ENABLE_MPI
cout << "MPI SIMULATION" << endl;
#endif
FILE *infile,*outfile,*mov; // Handle for writing configuration
Sim sim; // Should contain the simulation options.
Conf conf; // Should contain fast changing particle and box(?) information
FileNames files;
Updater* updater; // need to get an instance of updater after initialization, because of initFCE
sim.wl.setConf(&conf);
cout << "\nPatchy Spherocylinders version 3.6\n"
<< "-------------------------------------" << endl;
#ifdef EXTRA_HYDROPHOBIC_ALL_BODY_ATTRACTION
cout << "\n!!! Extra hydrophobic interaction in e_cpsc_cpsc added\n" << endl;
#endif
/********************************************************/
/* INITIALIZATION */
/********************************************************/
Inicializer init(&sim, &conf, &files);
init.initWriteFiles();
init.initMPI(argc,argv);
init.readOptions();
init.initTop(); // here particleStore filled in setParticleParams
init.testChains(); // if no chains -> move probability of chains 0
cout << "\nReading configuration...\n";
if(init.poolConfig) {
infile = fopen(files.configurationPool, "r");
if (infile == NULL) {
fprintf (stderr, "\nERROR: Could not open %s file.\n\n", files.configurationPool);
exit (1);
}
init.initConfig(&infile, conf.pool);
fclose (infile);
}
infile = fopen(files.configurationInFile, "r");
if (infile == NULL) {
fprintf (stderr, "\nERROR: Could not open %s file.\n\n", files.configurationInFile);
exit (1);
}
init.initConfig(&infile, conf.pvec);
conf.geo.info();
fclose (infile);
cout << "Equilibration of maximum step sizes: " << sim.nequil/2 << " sweeps" << endl;
if ( sim.wl.wlm[0] > 0 ) {
outfile = fopen(files.wlinfile, "r");
if (outfile == NULL) {
printf ("ERROR: Cannot open file for Wang-Landau method (%s).\n",files.wlinfile);
sim.~Sim(); topo.~Topo(); conf.~Conf();
exit(1);
}
fclose (outfile);
}
// Empty movie file
mov = fopen("movie", "w");
fclose (mov);
if (sim.pairlist_update) {
init.initNeighborList();
conf.pairlist_update = true;
}
updater = new Updater(&sim, &conf, &files);
/********************************************************/
/* ANALYZE */
/********************************************************/
/*double r1, r2, fi, a=0.0, b=0.0, c=0.0;
double aver1=0.0, aver2=0.0;
vector<double> array1;
vector<double> array2;
double s1=0.0, s2=0.0;
int N = 0, mid=0, mid2=0;
infile = fopen("movieAll4", "r");
if (infile == NULL) {
fprintf (stderr, "\nERROR: Could not open %s file.\n\n", "movieAll");
exit (1);
}
char * line;
size_t line_size = (STRLEN + 1) * sizeof(char);
for(int i=0; i<200; i++) {
init.initConfig(&infile, conf.pvec);
analyzeCur(r1, r2, fi, &conf, mid, mid2);
if(r1 > r2-0.1 && r1 < r2+0.1) {
cout << r1 << " " << r2 << " " << fi << endl;
aver1 += r1;
aver2 += r2;
N++;
array1.push_back(r1);
array2.push_back(r2);
cout << mid <<" "<< mid2 << endl;
}
a += r1;
b += r2;
c += fi;
}
aver1 /= N;
aver2 /= N;
for(unsigned int w=0; w<array1.size(); w++) {
s1 += (aver1 - array1[w])*(aver1 - array1[w]);
s2 += (aver2 - array2[w])*(aver2 - array2[w]);
}
s1 /= N; s1 = sqrt(s1);
s2 /= N; s2 = sqrt(s2);
cout << "N= " << N << endl;
cout << "r1="<< aver1 << ", s1= " << s1 << ", r2= " << aver2 << ", s2= " << s2 << endl;
cout << "H= " << 1/aver1 - 1/aver2 << ", s= " << s1*s1/(aver1*aver1) + s2*s2/(aver2*aver2) << endl;
cout << "K= " << 1/aver1 * 1/aver2 * (-1.0) << ", s= " << 1/(aver1*aver2) * (s1*s1/aver1 + s2*s2/aver2) << endl;
fclose (infile);
exit(1);*/
/********************************************************/
/* EQUILIBRATION */
/********************************************************/
if (sim.nequil) {
printf("\nStart equilibration...\n");
updater->simulate(sim.nequil/2, sim.adjust, 0, 0);
updater->simulate(sim.nequil/2, 0, 0, 0);
sim.printEqStat();
cout << "Further equilibration of configuration: " << sim.nequil/2 << " sweeps" << endl;
outfile = fopen("config.eq", "w");
fprintf (outfile, "%15.8e %15.8e %15.8e\n", conf.geo.box.x, conf.geo.box.y, conf.geo.box.z);
conf.draw(outfile);
fclose (outfile);
printf (" Equilibrated configuration written to config.eq\n");
printf (" Box dimensions: %.10f, %.10f, %.10f\n\n", conf.geo.box.x, conf.geo.box.y, conf.geo.box.z);
}
/********************************************************/
/* PRODUCTION RUN */
/********************************************************/
cout << "Production run: "<< sim.nsweeps << " sweeps\n" << endl;
updater->simulate(sim.nsweeps, 0, sim.paramfrq, sim.report);
#ifdef ENABLE_MPI
printf (" MPI replica changeT / changeP / acceptance ratio: \t %.6f / %.6f / %.6f\n\n", sim.mpiexch.mx,sim.mpiexch.angle,RATIO(sim.mpiexch));
#endif
outfile = fopen(files.configurationoutfile, "w");
#ifdef TESTING
fprintf (outfile, "%15.6e %15.6e %15.6e\n", conf.geo.box.x, conf.geo.box.y, conf.geo.box.z);
#else
fprintf (outfile, "%15.8e %15.8e %15.8e\n", conf.geo.box.x, conf.geo.box.y, conf.geo.box.z);
#endif
conf.draw (outfile);
fclose (outfile);
if(sim.nGrandCanon != 0) {
FILE* inFile = fopen(files.topologyInFile, "r");
outfile = fopen(files.topologyOutFile, "w");
char line[128];
while(strncmp(line, "[System]", 8) != 0) {
if(fgets(line,127, inFile) == NULL ) {
printf("Error writing Topology [System] not found\n");
break;
}
fputs(line, outfile);
}
for(int i=0; i < conf.pvec.molTypeCount; i++)
fprintf(outfile, "%s %d\n", topo.moleculeParam[i].name, conf.pvec.molCountOfType(i));
fclose (outfile);
fclose (inFile);
}
/// For testing the pairlist
//gen_pairlist(&topo, &sim, &conf);
//FILE * fpairlist;
//fpairlist = fopen("pairlist.dat", "w");
//print_pairlist(fpairlist, &sim, &topo);
//fclose(fpairlist);
//printf("sqmaxcut = %f\n", topo.sqmaxcut);
/// For testing the cluster algorithm
//gen_clusterlist(&topo, &sim, &conf);
//print_clusterlist(stdout, TRUE, &topo, &sim, &conf);
//sort_clusterlist(&topo, &sim);
//print_clusters(stdout, TRUE, &sim);
//print_clusterstat(stdout, TRUE, &sim);
/********************************************************/
/* MEMORY DEALLOC */
/********************************************************/
//sim.~Sim(); topo.~Topo(); conf.~Conf(); // note: called automatically at end of main
#ifdef ENABLE_MPI
MPI_Finalize();
#endif
printf ("\nDone\n\n");
return 0;
}
