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#include <stdio.h>
#include "ruby.h"
#include "spglib.h"
VALUE Getspg = Qnil;
void Init_getspg(void);
VALUE method_getspg(VALUE self, VALUE r_size, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_symprec, VALUE r_angle_symprec);
VALUE method_getptg(VALUE self, VALUE r_rotations);
VALUE method_find_primitive(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_symprec,
VALUE r_angle_symprec);
VALUE method_get_dataset(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_hall_num, VALUE r_symprec,
VALUE r_angle_symprec);
VALUE method_get_symmetry(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_symprec,
VALUE r_angle_symprec);
VALUE method_standardize_cell(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_to_primitive,
VALUE r_leave_distrtion, VALUE r_symprec,
VALUE r_angle_symprec);
void Init_getspg(void) {
Getspg = rb_define_module("Getspg");
rb_define_method(Getspg, "getptg", method_getptg, 1);
rb_define_method(Getspg, "find_primitive", method_find_primitive, 5);
rb_define_method(Getspg, "get_dataset", method_get_dataset, 6);
rb_define_method(Getspg, "get_symmetry", method_get_symmetry, 5);
}
VALUE method_getptg(VALUE self, VALUE r_rotations) {
int i, j, k, size, ptg_num;
char symbol[6];
int trans_mat[3][3];
VALUE array, matrix, vector;
size = RARRAY_LEN(r_rotations);
int rotations[size][3][3];
for (i = 0; i < size; i++) {
for (j = 0; j < 3; j++) {
for (k = 0; k < 3; k++) {
rotations[i][j][k] = NUM2INT(rb_ary_entry(
rb_ary_entry(rb_ary_entry(r_rotations, i), j), k));
}
}
}
ptg_num = spg_get_pointgroup(symbol, trans_mat, rotations, size);
array = rb_ary_new();
rb_ary_push(array, rb_str_new2(symbol));
rb_ary_push(array, INT2NUM(ptg_num));
matrix = rb_ary_new();
for (i = 0; i < 3; i++) {
vector = rb_ary_new();
for (j = 0; j < 3; j++) {
rb_ary_push(vector, INT2NUM(trans_mat[i][j]));
}
rb_ary_push(matrix, vector);
}
rb_ary_push(array, matrix);
return array;
}
VALUE method_find_primitive(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_symprec,
VALUE r_angle_symprec) {
int i, j, num_atom, num_prim_atom;
double symprec, lattice[3][3];
VALUE array, vector, lat_ary, pos_ary, typ_ary;
num_atom = RARRAY_LEN(r_types);
double position[num_atom][3];
int types[num_atom];
symprec = NUM2DBL(r_symprec);
for (i = 0; i < num_atom; i++) {
for (j = 0; j < 3; j++) {
position[i][j] =
NUM2DBL(rb_ary_entry(rb_ary_entry(r_position, i), j));
types[i] = NUM2DBL(rb_ary_entry(r_types, i));
}
}
for (i = 0; i < 3; i++) {
for (j = 0; j < 3; j++) {
lattice[i][j] =
NUM2DBL(rb_ary_entry(rb_ary_entry(r_lattice, i), j));
}
}
num_prim_atom =
spgat_standardize_cell(lattice, position, types, num_atom, 1, 0,
symprec, NUM2DBL(r_angle_symprec));
array = rb_ary_new();
lat_ary = rb_ary_new();
for (i = 0; i < 3; i++) {
vector = rb_ary_new();
for (j = 0; j < 3; j++) {
rb_ary_push(vector, rb_float_new(lattice[i][j]));
}
rb_ary_push(lat_ary, vector);
}
rb_ary_push(array, lat_ary);
pos_ary = rb_ary_new();
typ_ary = rb_ary_new();
for (i = 0; i < num_prim_atom; i++) {
vector = rb_ary_new();
rb_ary_push(typ_ary, INT2NUM(types[i]));
for (j = 0; j < 3; j++) {
rb_ary_push(vector, rb_float_new(position[i][j]));
}
rb_ary_push(pos_ary, vector);
}
rb_ary_push(array, pos_ary);
rb_ary_push(array, typ_ary);
return array;
}
VALUE method_get_dataset(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_hall_num, VALUE r_symprec,
VALUE r_angle_symprec) {
int i, j, k, num_atom;
double symprec, lattice[3][3];
SpglibDataset *dataset;
VALUE mat, vec, row, array, r_tmat, r_oshift, r_rot, r_trans, r_wyckoffs,
r_std_lattice, r_std_positions, r_std_types;
num_atom = RARRAY_LEN(r_types);
double position[num_atom][3];
int types[num_atom];
symprec = NUM2DBL(r_symprec);
for (i = 0; i < num_atom; i++) {
for (j = 0; j < 3; j++) {
position[i][j] =
NUM2DBL(rb_ary_entry(rb_ary_entry(r_position, i), j));
types[i] = NUM2DBL(rb_ary_entry(r_types, i));
}
}
for (i = 0; i < 3; i++) {
for (j = 0; j < 3; j++) {
lattice[i][j] =
NUM2DBL(rb_ary_entry(rb_ary_entry(r_lattice, i), j));
}
}
dataset = spgat_get_dataset_with_hall_number(
lattice, position, types, num_atom, NUM2INT(r_hall_num), symprec,
NUM2DBL(r_angle_symprec));
array = rb_ary_new();
if (dataset == NULL) {
goto err;
}
rb_ary_push(array, INT2NUM(dataset->spacegroup_number));
rb_ary_push(array, rb_str_new2(dataset->international_symbol));
rb_ary_push(array, INT2NUM(dataset->hall_number));
rb_ary_push(array, rb_str_new2(dataset->hall_symbol));
rb_ary_push(array, rb_str_new2(dataset->choice));
/* Transformation_matrix */
r_tmat = rb_ary_new();
for (i = 0; i < 3; i++) {
row = rb_ary_new();
for (j = 0; j < 3; j++) {
rb_ary_push(row,
rb_float_new(dataset->transformation_matrix[i][j]));
}
rb_ary_push(r_tmat, row);
}
rb_ary_push(array, r_tmat);
/* Origin shift */
r_oshift = rb_ary_new();
for (i = 0; i < 3; i++) {
rb_ary_push(r_oshift, rb_float_new(dataset->origin_shift[i]));
}
rb_ary_push(array, r_oshift);
/* Rotations, translations */
r_rot = rb_ary_new();
r_trans = rb_ary_new();
for (i = 0; i < dataset->n_operations; i++) {
mat = rb_ary_new();
vec = rb_ary_new();
for (j = 0; j < 3; j++) {
rb_ary_push(vec, rb_float_new(dataset->translations[i][j]));
row = rb_ary_new();
for (k = 0; k < 3; k++) {
rb_ary_push(row, rb_float_new(dataset->rotations[i][j][k]));
}
rb_ary_push(mat, row);
}
rb_ary_push(r_trans, vec);
rb_ary_push(r_rot, mat);
}
rb_ary_push(array, r_rot);
rb_ary_push(array, r_trans);
/* Wyckoff letters */
r_wyckoffs = rb_ary_new();
for (i = 0; i < dataset->n_atoms; i++) {
r_wyckoffs = rb_ary_push(r_wyckoffs, INT2NUM(dataset->wyckoffs[i]));
}
rb_ary_push(array, r_wyckoffs);
/* Bravais lattice */
r_std_lattice = rb_ary_new();
for (i = 0; i < 3; i++) {
vec = rb_ary_new();
for (j = 0; j < 3; j++) {
rb_ary_push(vec, rb_float_new(dataset->std_lattice[i][j]));
}
rb_ary_push(r_std_lattice, vec);
}
rb_ary_push(array, r_std_lattice);
r_std_positions = rb_ary_new();
r_std_types = rb_ary_new();
for (i = 0; i < dataset->n_std_atoms; i++) {
vec = rb_ary_new();
for (j = 0; j < 3; j++) {
rb_ary_push(vec, rb_float_new(dataset->std_positions[i][j]));
}
rb_ary_push(r_std_positions, vec);
rb_ary_push(r_std_types, INT2NUM(dataset->std_types[i]));
}
rb_ary_push(array, r_std_types);
rb_ary_push(array, r_std_positions);
spg_free_dataset(dataset);
err:
return array;
}
VALUE method_get_symmetry(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_symprec,
VALUE r_angle_symprec) {
int i, j, k, num_atom, num_sym;
double symprec, lattice[3][3];
VALUE mat, vec, row, array, r_rot, r_trans;
num_atom = RARRAY_LEN(r_types);
double position[num_atom][3];
int types[num_atom];
int max_num_sym = num_atom * 48;
int rotations[max_num_sym][3][3];
double translations[max_num_sym][3];
symprec = NUM2DBL(r_symprec);
for (i = 0; i < num_atom; i++) {
for (j = 0; j < 3; j++) {
position[i][j] =
NUM2DBL(rb_ary_entry(rb_ary_entry(r_position, i), j));
types[i] = NUM2DBL(rb_ary_entry(r_types, i));
}
}
for (i = 0; i < 3; i++) {
for (j = 0; j < 3; j++) {
lattice[i][j] =
NUM2DBL(rb_ary_entry(rb_ary_entry(r_lattice, i), j));
}
}
num_sym = spgat_get_symmetry(rotations, translations, max_num_sym, lattice,
position, types, num_atom, symprec,
NUM2DBL(r_angle_symprec));
array = rb_ary_new();
/* Rotations, translations */
r_rot = rb_ary_new();
r_trans = rb_ary_new();
for (i = 0; i < num_sym; i++) {
mat = rb_ary_new();
vec = rb_ary_new();
for (j = 0; j < 3; j++) {
rb_ary_push(vec, rb_float_new(translations[i][j]));
row = rb_ary_new();
for (k = 0; k < 3; k++) {
rb_ary_push(row, rb_float_new(rotations[i][j][k]));
}
rb_ary_push(mat, row);
}
rb_ary_push(r_trans, vec);
rb_ary_push(r_rot, mat);
}
rb_ary_push(array, r_rot);
rb_ary_push(array, r_trans);
return array;
}
VALUE method_standardize_cell(VALUE self, VALUE r_lattice, VALUE r_position,
VALUE r_types, VALUE r_to_primitive,
VALUE r_leave_distrtion, VALUE r_symprec,
VALUE r_angle_symprec) {}
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