int main(int argc, char **argv)
{
/* Read command line arguments */
read_command_line(argc,argv);
/* Read Parameters from parameter file */
read_parameters();
/* read box from file header */
if (box_from_header) read_box(infilename);
/* Initialize cell data structures */
init_cells();
/* Read coordinates and displacement */
read_displacement(infilename);
/* Calculate strain tensor */
calc_strain();
/* Output strain tensor */
write_data();
return 0;
}
int main(int argc, char **argv)
{
int tablesize;
int n,i,j,k,l;
/* Read command line arguments */
read_command_line(argc,argv);
/* Read Parameters from parameter file */
read_parameters();
tablesize = slots*ntypes*ntypes*ntypes*ntypes*sizeof(real);
histogram = (real *) malloc(tablesize);
if (NULL==histogram) error("Cannot allocate memory for histograms.");
hist_dim.n = slots;
hist_dim.i = ntypes;
hist_dim.j = ntypes;
hist_dim.k = ntypes;
hist_dim.l = ntypes;
for (n=0; n<slots; ++n)
for (i=0; i<ntypes; ++i)
for (j=0; j<ntypes; ++j)
for (k=0; k<ntypes; ++k)
for (l=0; l<ntypes; ++l)
*PTR_5D_V(histogram,n,i,j,k,l,hist_dim) = 0.0;
r2_cut = SQR(r_max);
/* read box from file header */
if (box_from_header) read_box(infilename);
/* Initialize cell data structures */
init_cells();
/* Read atoms */
read_atoms(infilename);
/* Calculate the torsion angles */
calc_angles();
/* Output results */
write_data();
return 0;
}
int main(int argc, char **argv)
{
/* Read command line arguments */
read_command_line(argc,argv);
/* Read Parameters from parameter file */
read_parameters();
/* read box from file header */
if (box_from_header) read_box(infilename);
#ifdef TERSOFF
/* Compute Tersoff parameters */
init_tersoff();
#endif
/* Initialize cell data structures */
init_cells();
/* Read atoms */
read_atoms(infilename);
/* Compute neighbour tables */
do_work(do_neighbour_tables);
first = 0;
do_work(do_neighbour_tables);
/* Search for rings */
search_rings();
/* Output ring statistics */
write_data();
return 0;
}
void
mexFunction(int nlhs, mxArray *plhs[],
int nrhs, const mxArray *prhs[])
{
mxArray *data; /* element data in a structure */
FILE *fob;
double *pd;
double dbu_to_uu;
int etype;
/* check argument number */
if (nrhs != 3) {
mexErrMsgTxt("3 input arguments expected.");
}
if (nlhs != 1) {
mexErrMsgTxt("one output argument expected.");
}
/* get file handle argument */
fob = get_file_ptr((mxArray *)prhs[0]);
/* get type argument */
pd = mxGetData(prhs[1]);
etype = pd[0];
/* get unit conversion factor: database units --> user units */
pd = mxGetData(prhs[2]);
dbu_to_uu = pd[0];
/* decide what to do */
switch (etype) {
case BOUNDARY:
read_boundary(fob, &data, dbu_to_uu);
break;
case PATH:
read_path(fob, &data, dbu_to_uu);
break;
case SREF:
read_sref(fob, &data, dbu_to_uu);
break;
case AREF:
read_aref(fob, &data, dbu_to_uu);
break;
case TEXT:
read_text(fob, &data, dbu_to_uu);
break;
case NODE:
read_node(fob, &data, dbu_to_uu);
break;
case BOX:
read_box(fob, &data, dbu_to_uu);
break;
default:
mexErrMsgTxt("gds_read_element : unknown element type.");
}
plhs[0] = data;
}
