int pmepot_add(pmepot_data *data, const float *cell,
int natoms, const float *atoms) {
float *q_arr;
float rcell[12];
if ( data->avg_count == 0 ) {
q_arr = data->avg_potential;
} else {
q_arr = malloc(data->grid_size * sizeof(float));
if ( ! q_arr ) return -1;
}
fill_charges(data->dims,cell,natoms,atoms,q_arr,rcell,data->oddd);
pubdz3d(1, data->dims[2], data->dims[1], data->dims[0],
q_arr, data->dims[4], data->dims[3],
data->fft_table, data->fft_ntable, data->fft_work);
compute_energy(q_arr, cell, rcell, data->dims, data->ewald_factor);
pubzd3d(-1, data->dims[2], data->dims[1], data->dims[0],
q_arr, data->dims[4], data->dims[3],
data->fft_table, data->fft_ntable, data->fft_work);
scale_grid(data->dims,q_arr,COLOUMB/(300.0*BOLTZMAN));
if ( data->avg_count ) {
add_to_grid(data->dims,data->avg_potential,q_arr);
free(q_arr);
}
data->avg_count += 1;
return 0;
}
void color_write_image(matrix<double> &grid, const colormap_func &cmap, const std::string &output_filename, bool write_save) {
/* modifies argument! */
scale_grid(grid);
image_RGB color_image(grid.x(), grid.y());
grayscale_to_rgb(grid, color_image, cmap);
if (write_save) {
std::cout << "saving image" << std::endl;
}
write_image(color_image, output_filename);
}
void fractal_animation_zoom::animation_worker::render(double t) {
double zoom = std::exp(t * std::log(p.max_zoom));
std::fill(fractal.iterations.begin(), fractal.iterations.end(), -1.0);
std::fill(color_image.begin(), color_image.end(), RGB{0, 0, 0});
fractal.set_zoom(p.center, zoom);
fractal.run();
log_transform(fractal.iterations);
sine_transform(fractal.iterations);
scale_grid(fractal.iterations);
image_sanity_check(fractal.iterations, false);
grayscale_to_rgb(fractal.iterations, color_image, p.cmap);
}
