int main(void)
{
float positions[3] = {0, 0, 0}, colors[3] = {0.5, 0.5, 0.5}, radii[1] = {2};
gr3_clear();
gr_setviewport(0.1, 0.95, 0.1, 0.95);
gr3_setbackgroundcolor(1, 1, 1, 1);
gr3_drawspheremesh(1, positions, colors, radii);
gr3_drawimage(0, 1, 0, 1, 500, 500, GR3_DRAWABLE_GKS);
gr_axes(0.04, 0.04, 0, 0, 5, 5, -0.01);
gr_settextalign(2, 4);
gr_text(0.525, 0.95, "GR3 Demo");
gr3_export("gr3demo.png", 500, 500);
gr_updatews();
}
int main(void) {
int mesh = 0;
int nx = 93;
int ny = 64;
int nz = 64;
unsigned int stride_x = 1;
unsigned int stride_y = nx;
unsigned int stride_z = nx*ny;
double step_x = 2.0/(nx-1);
double step_y = 2.0*ny/nx/(ny-1)*1.5;
double step_z = 2.0*nz/nx/(nz-1)*1.5;
double offset_x = -step_x * (nx-1) / 2;
double offset_y = -step_y * (ny-1) / 2;
double offset_z = -step_z * (nz-1) / 2;
float position[3] = {0, 0, 0};
float direction[3] = {0, 0, 1};
float up[3] = {0, 1, 0};
float color[3] = {1, 1, 1};
float scales[3] = {1, 1, 1};
GR3_MC_DTYPE *data = malloc(nx * ny * nz * sizeof(GR3_MC_DTYPE));
FILE *fp = fopen("mri.raw", "rb");
assert(fp);
assert(data);
fread(data, 2, nx*ny*nz, fp);
fclose(fp);
{
int ix, iy, iz;
float input_max = 2000;
GR3_MC_DTYPE dtype_max = (1UL << (8*sizeof(GR3_MC_DTYPE)))-1;
for (iz = 0; iz < nz; iz++) {
for (iy = 0; iy < ny; iy++) {
for (ix = 0; ix < nx; ix++) {
if (data[nx*nz*iz+nx*iy+ix] > input_max) {
data[nx*nz*iz+nx*iy+ix] = input_max;
}
data[nx*ny*iz+nx*iy+ix] = (GR3_MC_DTYPE)(data[nx*nz*iz+nx*iy+ix]/input_max*dtype_max);
}
}
}
}
gr_setviewport(0, 1, 0, 1);
gr_setcolormap(1);
gr3_init(NULL);
gr3_createisosurfacemesh(&mesh, data, 40000,
nx, ny, nz,
stride_x, stride_y, stride_z,
step_x, step_y, step_z,
offset_x, offset_y, offset_z);
gr3_cameralookat(-3, 3, -4, 0, 0, 0, -1, 0, 0);
{
int i;
for (i = 0; i < 200; i++) {
gr3_clear();
gr3_drawmesh(mesh, 1, position, direction, up, color, scales);
gr3_drawxslicemesh(data, i*nx/199, nx, ny, nz,
stride_x, stride_y, stride_z,
step_x, step_y, step_z,
offset_x, offset_y, offset_z);
gr3_drawyslicemesh(data, i*ny/199, nx, ny, nz,
stride_x, stride_y, stride_z,
step_x, step_y, step_z,
offset_x, offset_y, offset_z);
gr3_drawzslicemesh(data, i*nz/199, nx, ny, nz,
stride_x, stride_y, stride_z,
step_x, step_y, step_z,
offset_x, offset_y, offset_z);
gr_clearws();
gr3_drawimage(0, 1, 0, 1, 500, 500, GR3_DRAWABLE_GKS);
gr_updatews();
}
}
gr_setcolormap(19);
{
int i;
for (i = 299; i >= 0; i--) {
gr3_clear();
gr3_drawmesh(mesh, 1, position, direction, up, color, scales);
gr3_drawxslicemesh(data, i*nx/299, nx, ny, nz,
stride_x, stride_y, stride_z,
step_x, step_y, step_z,
offset_x, offset_y, offset_z);
gr_clearws();
gr3_drawimage(0, 1, 0, 1, 500, 500, GR3_DRAWABLE_GKS);
gr_updatews();
}
for (i = 0; i < 300; i++) {
gr3_clear();
gr3_drawmesh(mesh, 1, position, direction, up, color, scales);
gr3_drawyslicemesh(data, i*ny/299, nx, ny, nz,
stride_x, stride_y, stride_z,
step_x, step_y, step_z,
offset_x, offset_y, offset_z);
gr_clearws();
gr3_drawimage(0, 1, 0, 1, 500, 500, GR3_DRAWABLE_GKS);
gr_updatews();
}
for (i = 299; i >= 0; i--) {
gr3_clear();
gr3_drawmesh(mesh, 1, position, direction, up, color, scales);
gr3_drawzslicemesh(data, i*nz/299, nx, ny, nz,
stride_x, stride_y, stride_z,
step_x, step_y, step_z,
offset_x, offset_y, offset_z);
gr_clearws();
gr3_drawimage(0, 1, 0, 1, 500, 500, GR3_DRAWABLE_GKS);
gr_updatews();
}
}
gr3_deletemesh(mesh);
free(data);
gr3_terminate();
return 0;
}
void moldyn_update_graphics(void) {
double x, y, z, fx, fy, fz, ux, uy, uz;
double c1 = cos(torad(-rotation));
double s1 = sin(torad(-rotation));
double c2 = cos(torad(-tilt));
double s2 = sin(torad(-tilt));
/* Transform the view */
x = -c1 * xeye + s1 * zeye;
y = s1 * s2 * xeye - c2 * yeye + s2 * c1 * zeye;
z = -c2 * s1 * xeye - s2 * yeye - c2 * c1 * zeye;
fx = x + s1;
fy = y + s2 * c1;
fz = z - c2 * c1;
ux = 0;
uy = c2;
uz = s2;
gr3_setcameraprojectionparameters(45, 0.5, 7.0 * range);
gr3_cameralookat(x, y, z, fx, fy, fz, ux, uy, uz);
if (file_done) { /* TODO: disable NEXT in a better way */
last_init_done = True;
}
gr3_clear();
if (num_atoms > 0) {
if (colors) {
gr3_drawspheremesh(num_atoms, atom_positions, atom_colors, atom_radii);
} else {
float *atom_color_replacement = (float *)malloc(num_atoms*sizeof(float)*3);
if (!atom_color_replacement) {
moldyn_error("Failed to allocate memory for atom_color_replacement.");
} else {
int i;
for (i = 0; i < num_atoms*3; i++) {
atom_color_replacement[i] = 1.0f;
}
gr3_drawspheremesh(num_atoms, atom_positions, atom_color_replacement, atom_radii);
free(atom_color_replacement);
}
}
}
if (format == xyz) {
int i;
int num_spins = 0;
float spin_len = 1;
float spintop_len = 0.4;
float *spin_positions;
float *spin_directions;
float *spin_colors;
float *spin_radii;
float *spin_lengths;
for (i = 0; i < num_atoms; i++) {
if (atom_spins[3*i+0] != 0 || atom_spins[3*i+1] != 0 || atom_spins[3*i+2] != 0) {
num_spins++;
}
}
spin_positions = (float *) malloc(sizeof(float) * 3 * num_spins);
spin_directions = (float *) malloc(sizeof(float) * 3 * num_spins);
spin_colors = (float *) malloc(sizeof(float) * 3 * num_spins);
spin_radii = (float *) malloc(sizeof(float) * num_spins);
spin_lengths = (float *) malloc(sizeof(float) * num_spins);
for (i = 0; i < num_atoms; i++) {
if (atom_spins[3*i+0] != 0 || atom_spins[3*i+1] != 0 || atom_spins[3*i+2] != 0) {
spin_positions[3*i+0] = atom_positions[3*i+0] - atom_spins[3*i+0]/2*spin_len;
spin_positions[3*i+1] = atom_positions[3*i+1] - atom_spins[3*i+1]/2*spin_len;
spin_positions[3*i+2] = atom_positions[3*i+2] - atom_spins[3*i+2]/2*spin_len;
spin_directions[3*i+0] = atom_spins[3*i+0];
spin_directions[3*i+1] = atom_spins[3*i+1];
spin_directions[3*i+2] = atom_spins[3*i+2];
spin_colors[3*i+0] = 1;
spin_colors[3*i+1] = 1;
spin_colors[3*i+2] = 1;
spin_lengths[i] = spin_len;
spin_radii[i] = cyl_rad;
}
}
gr3_drawcylindermesh(num_spins, spin_positions, spin_directions, spin_colors, spin_radii, spin_lengths);
for (i = 0; i < num_atoms; i++) {
if (atom_spins[3*i+0] != 0 || atom_spins[3*i+1] != 0 || atom_spins[3*i+2] != 0) {
spin_positions[3*i+0] = atom_positions[3*i+0] + atom_spins[3*i+0]/2*spin_len;
spin_positions[3*i+1] = atom_positions[3*i+1] + atom_spins[3*i+1]/2*spin_len;
spin_positions[3*i+2] = atom_positions[3*i+2] + atom_spins[3*i+2]/2*spin_len;
spin_directions[3*i+0] = atom_spins[3*i+0];
spin_directions[3*i+1] = atom_spins[3*i+1];
spin_directions[3*i+2] = atom_spins[3*i+2];
spin_colors[3*i+0] = 1;
spin_colors[3*i+1] = 1;
spin_colors[3*i+2] = 1;
spin_lengths[i] = spintop_len;
spin_radii[i] = 2*cyl_rad;
}
}
gr3_drawconemesh(num_spins, spin_positions, spin_directions, spin_colors, spin_radii, spin_lengths);
free(spin_positions);
free(spin_directions);
free(spin_colors);
free(spin_radii);
free(spin_lengths);
}
if (bonds) {
int i, j, k, l;
double vx, vy, vz, cyl_len;
int num_bonds = 0;
float *bond_positions;
float *bond_directions;
float *bond_colors;
float *bond_radii;
float *bond_lengths;
for (i = 0; i < num_atoms; i++) {
if (atom_numbers[i] == 0)
continue;
for (j = i + 1; j < num_atoms; j++) {
if (atom_numbers[j] && atom_adjacency_matrix[i * num_atoms + j]) {
num_bonds++;
}
}
}
bond_positions = (float *) malloc(sizeof(float) * 3 * num_bonds);
bond_directions = (float *) malloc(sizeof(float) * 3 * num_bonds);
bond_colors = (float *) malloc(sizeof(float) * 3 * num_bonds);
bond_radii = (float *) malloc(sizeof(float) * num_bonds);
bond_lengths = (float *) malloc(sizeof(float) * num_bonds);
for (i = 0, j = 0, l = 0; i < num_atoms; i++) {
if (atom_numbers[i] == 0)
continue;
for (j = i + 1; j < num_atoms; j++) {
if (atom_numbers[j] && atom_adjacency_matrix[i * num_atoms + j]) {
if (atom_positions[2+3*j] > atom_positions[2+3*i]) {
vx = atom_positions[0+3*j] - atom_positions[0+3*i];
vy = atom_positions[1+3*j] - atom_positions[1+3*i];
vz = atom_positions[2+3*j] - atom_positions[2+3*i];
k = i;
} else {
vx = atom_positions[0+3*i] - atom_positions[0+3*j];
vy = atom_positions[1+3*i] - atom_positions[1+3*j];
vz = atom_positions[2+3*i] - atom_positions[2+3*j];
k = j;
}
cyl_len = sqrt(vx * vx + vy * vy + vz * vz);
bond_positions[3 * l + 0] = atom_positions[0+3*k];
bond_positions[3 * l + 1] = atom_positions[1+3*k];
bond_positions[3 * l + 2] = atom_positions[2+3*k];
bond_directions[3 * l + 0] = vx;
bond_directions[3 * l + 1] = vy;
bond_directions[3 * l + 2] = vz;
bond_lengths[l] = cyl_len;
bond_radii[l] = cyl_rad;
bond_colors[3 * l + 0] = 1;
bond_colors[3 * l + 1] = 1;
bond_colors[3 * l + 2] = 1;
l++;
}
}
}
gr3_drawcylindermesh(num_bonds, bond_positions, bond_directions, bond_colors, bond_radii, bond_lengths);
free(bond_positions);
free(bond_directions);
free(bond_colors);
free(bond_radii);
free(bond_lengths);
}
}
