angle |
Constructor for an S3 object of class "angle" |
avei_vs_res |
Mean and standard deviation in resolution shells. |
bravais |
Constructor for an S3 object of class "bravais" |
calculate_cell_volume |
S3 generic to compute cell volume |
calculate_cell_volume.rec_unit_cell |
Volume of a reciprocal unit cell (in angstroms^(-3)) |
calculate_cell_volume.unit_cell |
Volume of a unit cell (in angstroms^3) |
change_COLSRC |
Change COLSRC date and time stamp |
check_angle_validity |
Validity and compatibility of a cry object of class 'angle' |
check_bravais_validity |
Validity and compatibility of a cry object of class 'bravais' |
check_cryst_symm_validity |
Validity and compatibility of a cry object of class 'cryst_symm' |
check_merged_reflections_validity |
Validity and compatibility of a cry object of class 'merged_reflections' |
check_rec_unit_cell_validity |
Validity and compatibility of a cry object of class 'rec_unit_cell' |
check_unit_cell_validity |
Validity and compatibility of a cry object of class 'unit_cell' |
check_validity |
Validity and compatibility of cry objects |
create_merged_reflections |
S3 generic to create merged_reflections objects |
create_merged_reflections.default |
Default method for generic "create_merged_reflections" |
create_rec_unit_cell |
S3 generic to create rec_unit_cell objects |
create_rec_unit_cell.bravais |
Reciprocal unit cell starting from a Bravais symbol |
create_rec_unit_cell.cryst_symm |
Reciprocal unit cell from a 'cryst_symm' object |
create_rec_unit_cell.default |
Default method for generic "create_rec_unit_cell" |
create_rec_unit_cell.unit_cell |
Reciprocal unit cell starting from a unit cell |
create_unit_cell |
S3 generic to create unit_cell objects |
create_unit_cell.bravais |
Unit cell starting from a Bravais symbol |
create_unit_cell.cryst_symm |
Unit cell from a 'cryst_symm' object |
create_unit_cell.default |
Default method for generic "create_unit_cell" |
create_unit_cell.rec_unit_cell |
Unit cell starting from a reciprocal unit cell |
crystal_family |
Crystal family corresponding to given space group. |
crystal_system |
Crystal system corresponding to given space group. |
cryst_symm |
Constructor for an S3 object of class "cryst_symm". |
deplete_systematic_absences |
Deplete systematic absences |
extract_symmetry_info |
Information on a specific space group |
findHM |
Correct spelling for Herman-Mauguin space groups symbols |
find_symm_setting |
Find specific space group setting |
frac_to_orth |
From fractional to orthogonal coordinates |
full_symm_strings |
Symmetry operations in human readable form |
generate_miller |
Generate Miller indices |
hkl_to_reso |
Calculates resolution, given the Miller indices |
lattice_stuff |
Calculation of useful lattice parameters |
lowest_uc_compatible_SG |
Space group compatible with given cell |
merged_reflections |
Constructor for an S3 object of class "merged_reflections". |
num_symm_settings |
Number of space group settings |
op_xyz_list_to_matrix_list |
List of matrices and vectors of a specific space group |
op_xyz_to_matrix |
Human-readable symmetry operator into matrix and vector |
orth_to_frac |
From orthogonal to fractional coordinates |
plot_SHELX |
Plot SHELXC log files |
print.angle |
Print method for an object of class "angle". |
print.bravais |
Print method for an object of class "bravais". |
print.cryst_symm |
Print method for an object of class "cryst_symm". |
print.merged_reflections |
Print method for an object of class "unit_cell". |
print.rec_unit_cell |
Print method for an object of class "rec_unit_cell". |
print.unit_cell |
Print method for an object of class "unit_cell". |
readCIF |
Reads and output a CIF file |
readmm_CIF |
Reads and output an mmCIF file |
readMTZ |
Load an MTZ file |
readMTZHeader |
Reads and output an MTZ header |
readpd_rtv |
Reads and output a CIF file for powder diffraction |
readSF_CIF |
Reads and output an CIF file |
readsm_REFL |
Reads and output an CIF file |
readXDS_ASCII |
Load an XDS_ASCII file. |
readXDS_ASCIIHeader |
Load an XDS_ASCII file's header. |
read_SHELX_log |
Reads and SHELXD log files |
rec_unit_cell |
Constructor for an S3 object of class "rec_unit_cell. |
syminfo_to_matrix_list |
Operators of a specific space group in matrix form |
syminfo_to_op_xyz_list |
Operators of a specific space group |
symm_to_cell_const |
Cell parameter constrains from symmetry |
sysabs |
Locate systematic absences |
theme_cry |
cry theme for ggplot2 |
translate_SG |
Translation of space group symbols, numbers, etc. |
unit_cell |
Constructor for an S3 object of class "unit_cell. |
writeMTZ |
Write data to an MTZ file |
writeXDS_ASCII |
Write data to an XDS_ASCII file. |
xtal_mat01 |
Matrix for cell orthogonalisation (first choice) |
xtal_mat02 |
Matrix for cell orthogonalisation (second choice) |