C++ (Cpp) get_base_center Examples

Example #1

File: lattice.c Project: ATNDiaye/pymatgen

static Centering get_centering(double correction_mat[3][3],
			       SPGCONST int transform_mat[3][3],
			       const Laue laue)
{
  int det;
  double trans_corr_mat[3][3];
  Centering centering;

  mat_copy_matrix_d3(correction_mat, identity);
  det = abs(mat_get_determinant_i3(transform_mat));
  debug_print("laue class: %d\n", laue);
  debug_print("multiplicity: %d\n", det);

  if (det == 1) { centering = NO_CENTER; }
  if (det == 2) { centering = get_base_center(transform_mat);
    if (centering == A_FACE) {
      if (laue == LAUE2M) {
	debug_print("Monocli A to C\n");
	mat_copy_matrix_d3(correction_mat, monocli_a2c);
      } else {
	mat_copy_matrix_d3(correction_mat, a2c);
      }
      centering = C_FACE;
    }
    if (centering == B_FACE) {
      mat_copy_matrix_d3(correction_mat, b2c);
      centering = C_FACE;
    }
    if (laue == LAUE2M && centering == BODY) {
      debug_print("Monocli I to C\n");
      mat_copy_matrix_d3(correction_mat, monocli_i2c);
      centering = C_FACE;
    }
  }
  if (det == 3) {
    centering = NO_CENTER;
    mat_multiply_matrix_id3(trans_corr_mat,
			    transform_mat, rhombo_obverse);
    if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
      mat_copy_matrix_d3(correction_mat, rhombo_obverse);
      debug_print("R-center observe setting\n");
      debug_print_matrix_d3(trans_corr_mat);
    }
    mat_multiply_matrix_id3(trans_corr_mat,
			    transform_mat, rhomb_reverse);
    if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
      mat_copy_matrix_d3(correction_mat, rhomb_reverse);
      debug_print("R-center reverse setting\n");
      debug_print_matrix_d3(trans_corr_mat);
    }
  }
  if (det == 4) { centering = FACE; }

  return centering;
}

Example #2

File: spacegroup.c Project: WeiLiPenguin/pymatgen

/* Return CENTERING_ERROR if failed */
static Centering get_centering(double correction_mat[3][3],
			       SPGCONST int transform_mat[3][3],
			       const Laue laue)
{
  int det;
  double trans_corr_mat[3][3];
  Centering centering;

  mat_copy_matrix_d3(correction_mat, identity);
  det = abs(mat_get_determinant_i3(transform_mat));
  debug_print("laue class: %d\n", laue);
  debug_print("multiplicity: %d\n", det);

  switch (det) {

  case 1:
    centering = PRIMITIVE;
    break;

  case 2:
    centering = get_base_center(transform_mat);
    if (centering == A_FACE) {
      if (laue == LAUE2M) {
	debug_print("Monocli A to C\n");
	mat_copy_matrix_d3(correction_mat, monocli_a2c);
      } else {
	mat_copy_matrix_d3(correction_mat, a2c);
      }
      centering = C_FACE;
    }
    if (centering == B_FACE) {
      mat_copy_matrix_d3(correction_mat, b2c);
      centering = C_FACE;
    }
    if (laue == LAUE2M && centering == BODY) {
      debug_print("Monocli I to C\n");
      mat_copy_matrix_d3(correction_mat, monocli_i2c);
      centering = C_FACE;
    }
    break;

  case 3:
    /* hP (a=b) but not hR (a=b=c) */
    centering = R_CENTER;
    mat_multiply_matrix_id3(trans_corr_mat, transform_mat, rhombo_obverse);
    if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
      mat_copy_matrix_d3(correction_mat, rhombo_obverse);
      debug_print("R-center observe setting\n");
      debug_print_matrix_d3(trans_corr_mat);
    }
    mat_multiply_matrix_id3(trans_corr_mat, transform_mat, rhomb_reverse);
    if (mat_is_int_matrix(trans_corr_mat, INT_PREC)) {
      mat_copy_matrix_d3(correction_mat, rhomb_reverse);
      debug_print("R-center reverse setting\n");
      debug_print_matrix_d3(trans_corr_mat);
    }
    break;

  case 4:
    centering = FACE;
    break;

  default:
    centering = CENTERING_ERROR;
    break;
  }

  return centering;
}