int update() {
int iters=0;
/* do "steps" overrelaxed steps and stepsQ qhb steps */
relax(steps);
monte(stepsQ);
/* reunitarize the gauge field */
reunitarize();
if(steps > 0)return (iters/steps);
else return(-99);
}
int update() {
int iters=0;
/* check unitarity before doing anything */
check_unitarity();
/* do "steps" overrelaxed steps and stepsQ qhb steps */
relax(steps);
monte(stepsQ);
/* reunitarize the gauge field */
reunitarize();
if(steps > 0)return (iters/steps);
else return(-99);
}
int main(int argc, char **argv)
{
double fret; /* Frank energy */
double start, end; /* for timing */
double **grid; /* 2D grid */
int **lock; /* locked cells */
double **fgrid; /* fullgrid */
int **flock; /* locked cells (fullgrid) */
char fname[128] = "log";
char gname[128] = "grid";
char suffix[128];
int iter = 0;
long maxiter;
int flag, rank, np; /* MPI variables */
float t0; /* starting "temperature" */
FILE *log_fp;
t_par par[2];
int sep, ba;
MPI_Init(&argc, &argv);
MPI_Initialized(&flag);
if (flag != 1) MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
MPI_Comm_rank(MPI_COMM_WORLD, &rank);
MPI_Comm_size(MPI_COMM_WORLD, &np);
if (argc < 11 || argc > 12) {
if (rank == 0) printf("Usage: <%s> <x length> <y length> <monte carlo steps> <temp> <major axis> <minor axis> <align> <theta> <separation> <boundary angle> [id]\n", argv[0]);
MPI_Finalize();
exit(1);
}
nx = atoi(argv[1]);
ny = atoi(argv[2]);
maxiter = atoi(argv[3]);
t0 = atof(argv[4]);
par[0].major = par[1].major = atoi(argv[5]);
par[0].minor = par[1].minor = atoi(argv[6]);
if (strcmp(argv[7], "para") != 0 && strcmp(argv[7], "perp") != 0) {
if (rank == 0) printf("Alignment must be para or perp\n");
MPI_Finalize();
exit(1);
}
strcpy(par[0].align, argv[7]);
strcpy(par[1].align, argv[7]);
par[0].theta = 0;
par[1].theta = atof(argv[8]);
sep = atoi(argv[9]);
ba = atoi(argv[10]);
if (argc == 12) id = atoi(argv[11]);
else id = 1;
par[0].cy = par[1].cy = ny / 2;
par[0].cx = nx / 2 - par[0].major - sep / 2;
par[1].cx = nx / 2 + par[1].major + sep / 2 - 1;
sprintf(suffix, "r%dx%d_t%.0f_s%d_a%d_%d_%s",
par[0].major, par[0].minor, par[1].theta, sep, ba, id, par[0].align);
par[1].theta = PI * par[1].theta / 180.0;
random_key key;
int success = initialise(&grid, &lock, par, sep, ba, suffix, &key);
int all_succeeded;
MPI_Allreduce(&success, &all_succeeded, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
if (all_succeeded != np) {
MPI_Finalize();
return 0;
}
strcat(gname, suffix);
print(grid, gname);
fret = func(grid, lock, 0);
if (rank == 0) {
printf("Initial Frank Energy: %f\n", fret);
strcat(fname, suffix);
log_fp = fopen(fname, "w");
}
start = MPI_Wtime();
monte(grid, lock, maxiter, t0, log_fp, suffix, key);
end = MPI_Wtime();
grid2root(grid, &fgrid);
lock2root(lock, &flock);
prncont(fgrid, "testgrid");
fret = func(grid, lock, 0);
if (rank == 0) conjgrad(fgrid, flock, 10000, &fret, log_fp, suffix, par, sep);
if (rank == 0) {
printf("End Frank Energy: %f\n", fret);
printf("No. iterations: %d\n", iter);
printf("Time taken: %f\n", end - start);
}
MPI_Finalize();
return 0;
}
int main(int argc, char *argv[])
{
/* Welcome */
welcome();
test();
/* Do step 0, initialization */
db_open();
printf("Step 0. Initialize enviroment\n"); fflush(stdout);
if (init()) {
db_close();
printf("Help message: double check file \"run.prm\" in current directory.\n");
return USERERR;
}
else printf("Step 0 Done.\n\n");
/* Do step 1, premcce */
if (env.do_premcce) {
printf("Step 1. Test and format structral file\n"); fflush(stdout);
if (premcce()) {db_close(); return USERERR;}
else printf("Step 1 Done.\n\n");
}
else printf("Not doing \"Step 1. Test and format structral file\"\n\n");
/* Do step 2. rotamers */
if (env.do_rotamers) {
printf("Step 2. Make multi side chain conformers\n"); fflush(stdout);
if (env.sidechain_opt==1) {//genetic algorithm sidechain packing optimization
printf("***Using Pascal Comte's (Brock University-Computer Science,2010) [Paper Ref.: ] Sidechain Packing GA & Bi-directional Evolutionary Sampling***\n");
// rotamers_GA(argc,argv);
}
else if (rotamers()) {
db_close(); return USERERR;
}
else printf("Step 2 Done.\n\n");
}
else printf("Not doing \"Step 2. Make multi side chain conformers\"\n\n");
/* Do step 3. energies */
if (env.do_energies) {
printf("Step 3. Compute energy lookup table\n"); fflush(stdout);
if (energies()) {db_close(); return USERERR;}
else printf("Step 3 Done.\n\n");
}
else printf("Not doing \"Step 3. Compute energy lookup table\"\n\n");
/* Do step 4. Monte Carlo */
if (env.do_monte) {
printf("Step 4. Monte Carlo Sampling\n"); fflush(stdout);
if (!env.monte_adv_opt) {
if (monte()) {db_close(); return USERERR;}
else printf("Step 4 Done.\n\n");
}
else {
if (monte2()) {db_close(); return USERERR;}
else printf("Step 4 Done.\n\n");
}
}
else printf("Not doing \"Step 4. Monte Carlo Sampling\"\n\n");
db_close();
return 0;
}
