#include "ccp4_spg.h"
Go to the source code of this file.
Functions | |
CCP4SPG * | ccp4spg_load_by_standard_num (const int numspg) |
CCP4SPG * | ccp4spg_load_by_ccp4_num (const int ccp4numspg) |
CCP4SPG * | ccp4spg_load_by_spgname (const char *spgname) |
CCP4SPG * | ccp4spg_load_by_ccp4_spgname (const char *ccp4spgname) |
CCP4SPG * | ccp4_spgrp_reverse_lookup (const int nsym1, const ccp4_symop *op1) |
CCP4SPG * | ccp4spg_load_spacegroup (const int numspg, const int ccp4numspg, const char *spgname, const char *ccp4spgname, const int nsym1, const ccp4_symop *op1) |
void | ccp4spg_mem_tidy (void) |
int | symfr_driver (const char *line, float rot[][4][4]) |
void | ccp4spg_free (CCP4SPG **sp) |
void | ccp4spg_register_by_ccp4_num (int numspg) |
void | ccp4spg_register_by_symops (int nops, float rsm[][4][4]) |
int | ccp4_spg_get_centering (const char *symbol_Hall, float cent_ops[4][3]) |
int | ccp4spg_load_laue (CCP4SPG *spacegroup, const int nlaue) |
int | ASU_1b (const int h, const int k, const int l) |
int | ASU_2_m (const int h, const int k, const int l) |
int | ASU_mmm (const int h, const int k, const int l) |
int | ASU_4_m (const int h, const int k, const int l) |
int | ASU_4_mmm (const int h, const int k, const int l) |
int | ASU_3b (const int h, const int k, const int l) |
int | ASU_3bm (const int h, const int k, const int l) |
int | ASU_3bmx (const int h, const int k, const int l) |
int | ASU_6_m (const int h, const int k, const int l) |
int | ASU_6_mmm (const int h, const int k, const int l) |
int | ASU_m3b (const int h, const int k, const int l) |
int | ASU_m3bm (const int h, const int k, const int l) |
char * | ccp4spg_symbol_Hall (CCP4SPG *sp) |
ccp4_symop | ccp4_symop_invert (const ccp4_symop op1) |
int | ccp4spg_name_equal (const char *spgname1, const char *spgname2) |
int | ccp4spg_name_equal_to_lib (const char *spgname_lib, const char *spgname_match) |
char * | ccp4spg_to_shortname (char *shortname, const char *longname) |
void | ccp4spg_name_de_colon (char *name) |
int | ccp4spg_pgname_equal (const char *pgname1, const char *pgname2) |
ccp4_symop * | ccp4spg_norm_trans (ccp4_symop *op) |
int | ccp4_spgrp_equal (int nsym1, const ccp4_symop *op1, int nsym2, const ccp4_symop *op2) |
int | ccp4_symop_code (ccp4_symop op) |
int | ccp4_int_compare (const void *p1, const void *p2) |
int | ccp4spg_is_in_pm_asu (const CCP4SPG *sp, const int h, const int k, const int l) |
int | ccp4spg_is_in_asu (const CCP4SPG *sp, const int h, const int k, const int l) |
int | ccp4spg_put_in_asu (const CCP4SPG *sp, const int hin, const int kin, const int lin, int *hout, int *kout, int *lout) |
void | ccp4spg_generate_indices (const CCP4SPG *sp, const int isym, const int hin, const int kin, const int lin, int *hout, int *kout, int *lout) |
float | ccp4spg_phase_shift (const int hin, const int kin, const int lin, const float phasin, const float trans[3], const int isign) |
int | ccp4spg_do_chb (const float chb[3][3]) |
void | ccp4spg_set_centric_zones (CCP4SPG *sp) |
int | ccp4spg_is_centric (const CCP4SPG *sp, const int h, const int k, const int l) |
int | ccp4spg_check_centric_zone (const int nzone, const int h, const int k, const int l) |
float | ccp4spg_centric_phase (const CCP4SPG *sp, const int h, const int k, const int l) |
void | ccp4spg_print_centric_zones (const CCP4SPG *sp) |
char * | ccp4spg_describe_centric_zone (const int nzone, char *centric_zone) |
void | ccp4spg_set_epsilon_zones (CCP4SPG *sp) |
int | ccp4spg_get_multiplicity (const CCP4SPG *sp, const int h, const int k, const int l) |
int | ccp4spg_check_epsilon_zone (const int nzone, const int h, const int k, const int l) |
void | ccp4spg_print_epsilon_zones (const CCP4SPG *sp) |
char * | ccp4spg_describe_epsilon_zone (const int nzone, char *epsilon_zone) |
int | ccp4spg_is_sysabs (const CCP4SPG *sp, const int h, const int k, const int l) |
int | ccp4spg_generate_origins (const char *namspg, const int nsym, const float rsym[][4][4], float origins[][3], int *polarx, int *polary, int *polarz, const int iprint) |
void | ccp4spg_print_recip_spgrp (const CCP4SPG *sp) |
void | ccp4spg_print_recip_ops (const CCP4SPG *sp) |
int | range_to_limits (const char *range, float limits[2]) |
void | set_fft_grid (CCP4SPG *sp, const int nxmin, const int nymin, const int nzmin, const float sample, int *nx, int *ny, int *nz) |
int | all_factors_le_19 (const int n) |
int | get_grid_sample (const int minsmp, const int nmul, const float sample) |
int | ccp4spg_check_symm_cell (int nsym, float rsym[][4][4], float cell[6]) |
Functions defining the C-level API for accessing spacegroup properties. The primary spacegroup information comes from the data file syminfo.lib
int all_factors_le_19 | ( | const int | n | ) |
Checks whether all factors of a number n are less than or equal to 19.
n | Number to be tested. |
int ASU_1b | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 1bar.
int ASU_2_m | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 2/m.
int ASU_3b | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 3bar.
int ASU_3bm | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 3bar1m.
int ASU_3bmx | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 3barm.
int ASU_4_m | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 4/m.
int ASU_4_mmm | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 4/mmm.
int ASU_6_m | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 6/m.
int ASU_6_mmm | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group 6/mmm.
int ASU_m3b | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group m3bar.
int ASU_m3bm | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group m3barm.
int ASU_mmm | ( | const int | h, | |
const int | k, | |||
const int | l | |||
) |
Test if reflection is in asu of Laue group mmm.
int ccp4_int_compare | ( | const void * | p1, | |
const void * | p2 | |||
) |
Comparison of symmetry operators encoded as integers. In ccp4_spgrp_equal, this is passed to the stdlib qsort.
p1 | pointer to first integer | |
p2 | pointer to second integer |
int ccp4_spg_get_centering | ( | const char * | symbol_Hall, | |
float | cent_ops[4][3] | |||
) |
Derive centering operators from Hall symbol (deprecated). Centering operators are now read from syminfo.lib
symbol_Hall | Hall symbol for spacegroup | |
cent_ops | centering operators |
int ccp4_spgrp_equal | ( | int | nsym1, | |
const ccp4_symop * | op1, | |||
int | nsym2, | |||
const ccp4_symop * | op2 | |||
) |
Compare two symmetry operator lists. Kevin's code. The lists are coded as ints, which are then sorted and compared. Note that no changes are made to the input operators, so that operators differing by an integral number of unit cell translations are considered unequal. If this is not what you want, normalise the operators with ccp4spg_norm_trans first.
nsym1 | number of symmetry operators in first list | |
op1 | first list of symmetry operators | |
nsym2 | number of symmetry operators in second list | |
op2 | second list of symmetry operators |
References ccp4_utils_malloc().
CCP4SPG* ccp4_spgrp_reverse_lookup | ( | const int | nsym1, | |
const ccp4_symop * | op1 | |||
) |
Look up spacegroup by symmetry operators and load properties.
nsym1 | number of operators (including non-primitive) | |
op1 | pointer to array of operators |
int ccp4_symop_code | ( | ccp4_symop | op | ) |
Make an integer coding of a symmetry operator. The coding takes 30 bits: 18 for the rotation and 12 for the translation.
op | symmetry operator |
References ccp4_symop_::rot, and ccp4_symop_::trn.
ccp4_symop ccp4_symop_invert | ( | const ccp4_symop | op1 | ) |
inverts a symmetry operator. The input operator is converted to a 4 x 4 matrix, inverted, and converted back.
op1 | input symmetry operator |
References invert4matrix(), mat4_to_rotandtrn(), and rotandtrn_to_mat4().
float ccp4spg_centric_phase | ( | const CCP4SPG * | sp, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Return phase of a centric reflection in the range 0.0 <= phase < 180.0. You should first check that reflection really is centric.
sp | pointer to spacegroup | |
h | reflection index | |
k | reflection index | |
l | reflection index |
References ccp4_signal(), ccp4_spacegroup_::centrics, ccp4_spacegroup_::symop, and ccp4_symop_::trn.
int ccp4spg_check_centric_zone | ( | const int | nzone, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Check indices against a centric zone for a given spacegroup.
nzone | index of centric zone | |
h | reflection index | |
k | reflection index | |
l | reflection index |
int ccp4spg_check_epsilon_zone | ( | const int | nzone, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Check indices against an epsilon zone for a given spacegroup.
nzone | index of epsilon zone (runs from 1 to 13) | |
h | reflection index | |
k | reflection index | |
l | reflection index |
int ccp4spg_check_symm_cell | ( | int | nsym, | |
float | rsym[][4][4], | |||
float | cell[6] | |||
) |
Check for consistency between cell dimensions and spacegroup. Latter is identified from symmetry operators.
nsym | No. of symmetry operators. | |
rsym | Symmetry operators. | |
cell | Cell dimensions. |
References ccp4_utils_malloc(), ccp4uc_is_hexagonal(), ccp4uc_is_rhombohedral(), ccp4_symop_::rot, ccp4_spacegroup_::symbol_xHM, and ccp4_symop_::trn.
char* ccp4spg_describe_centric_zone | ( | const int | nzone, | |
char * | centric_zone | |||
) |
Obtain string description of centric zone.
nzone | index of centric zone | |
centric_zone | string description of centric zone |
char* ccp4spg_describe_epsilon_zone | ( | const int | nzone, | |
char * | epsilon_zone | |||
) |
Obtain string description of epsilon zone.
nzone | index of epsilon zone | |
epsilon_zone | string description of epsilon zone |
int ccp4spg_do_chb | ( | const float | chb[3][3] | ) |
Check whether change of basis is necessary, i.e. whether the change of basis matrix is not the identity.
chb | change of basis matrix |
void ccp4spg_free | ( | CCP4SPG ** | sp | ) |
Free memory associated with spacegroup.
sp | pointer to spacegroup |
void ccp4spg_generate_indices | ( | const CCP4SPG * | sp, | |
const int | isym, | |||
const int | hin, | |||
const int | kin, | |||
const int | lin, | |||
int * | hout, | |||
int * | kout, | |||
int * | lout | |||
) |
Transform reflection (hin,kin,lin) according to spacegroup "sp" and operation "isym". Resultant indices are placed in (hout,kout,lout).
sp | pointer to spacegroup | |
isym | required operation, see ccp4spg_put_in_asu | |
hin | input reflection index | |
kin | input reflection index | |
lin | input reflection index | |
hout | output reflection index | |
kout | output reflection index | |
lout | output reflection index |
References ccp4_signal(), ccp4_spacegroup_::invsymop, and ccp4_symop_::rot.
int ccp4spg_generate_origins | ( | const char * | namspg, | |
const int | nsym, | |||
const float | rsym[][4][4], | |||
float | origins[][3], | |||
int * | polarx, | |||
int * | polary, | |||
int * | polarz, | |||
const int | iprint | |||
) |
Translated from Alexei Vagin's CALC_ORIG_PS.
namspg | Spacegroup name for printing only. | |
nsym | Input number of symmetry operators. | |
rsym | Input symmetry operators. | |
origins | Array containing alternative origins on output. | |
polarx | Return whether polar along x axis. | |
polary | Return whether polar along y axis. | |
polarz | Return whether polar along z axis. | |
iprint | If true, print out list of alternative origins. |
int ccp4spg_get_multiplicity | ( | const CCP4SPG * | sp, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Return reflection multiplicity factor for a given hkl in a given spacegroup.
sp | pointer to spacegroup | |
h | reflection index | |
k | reflection index | |
l | reflection index |
References ccp4_signal(), and ccp4_spacegroup_::epsilon.
int ccp4spg_is_centric | ( | const CCP4SPG * | sp, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Function to determine whether or not h,k,l is a centric reflection in spacegroup "sp".
sp | pointer to spacegroup | |
h | input reflection index | |
k | input reflection index | |
l | input reflection index |
References ccp4_signal(), and ccp4_spacegroup_::centrics.
int ccp4spg_is_in_asu | ( | const CCP4SPG * | sp, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Test whether reflection is in asu.
sp | pointer to spacegroup | |
h | reflection index | |
k | reflection index | |
l | reflection index |
References ccp4_spacegroup_::asufn, ccp4_signal(), and ccp4_spacegroup_::chb.
int ccp4spg_is_in_pm_asu | ( | const CCP4SPG * | sp, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Test whether reflection or it's Friedel mate is in asu.
sp | pointer to spacegroup | |
h | reflection index | |
k | reflection index | |
l | reflection index |
int ccp4spg_is_sysabs | ( | const CCP4SPG * | sp, | |
const int | h, | |||
const int | k, | |||
const int | l | |||
) |
Check if reflection is a systematic absence.
sp | pointer to spacegroup | |
h | reflection index | |
k | reflection index | |
l | reflection index |
References ccp4_signal(), ccp4_spacegroup_::invsymop, ccp4_spacegroup_::nsymop, ccp4_symop_::rot, ccp4_spacegroup_::symop, and ccp4_symop_::trn.
CCP4SPG* ccp4spg_load_by_ccp4_num | ( | const int | ccp4numspg | ) |
Look up spacegroup by CCP4 number and load properties.
ccp4numspg | CCP4 spacegroup number |
CCP4SPG* ccp4spg_load_by_ccp4_spgname | ( | const char * | ccp4spgname | ) |
Look up spacegroup by name. This is for use by CCP4 programs and is more complicated than ccp4spg_load_by_spgname. For each spacegroup in syminfo.lib it checks the CCP4 spacegroup name first, and then the extended Hermann Mauguin symbol.
ccp4spgname | Spacegroup name. |
CCP4SPG* ccp4spg_load_by_spgname | ( | const char * | spgname | ) |
Look up spacegroup by the extended Hermann Mauguin symbol.
spgname | Spacegroup name in form of extended Hermann Mauguin symbol. |
CCP4SPG* ccp4spg_load_by_standard_num | ( | const int | numspg | ) |
Look up spacegroup in standard setting by number and load properties.
numspg | spacegroup number |
int ccp4spg_load_laue | ( | CCP4SPG * | spacegroup, | |
const int | nlaue | |||
) |
Load Laue data into spacegroup structure.
nlaue | CCP4 code for Laue group | |
spacegroup | Pointer to CCP4 spacegroup structure |
References ccp4_spacegroup_::asufn, ccp4_spacegroup_::laue_name, ccp4_spacegroup_::laue_sampling, and ccp4_spacegroup_::nlaue.
CCP4SPG* ccp4spg_load_spacegroup | ( | const int | numspg, | |
const int | ccp4numspg, | |||
const char * | spgname, | |||
const char * | ccp4spgname, | |||
const int | nsym1, | |||
const ccp4_symop * | op1 | |||
) |
Look up spacegroup from SYMOP. This would not normally be called directly, but via one of the wrapping functions.
numspg | spacegroup number | |
ccp4numspg | CCP4 spacegroup number | |
spgname | Spacegroup name. | |
ccp4spgname | Spacegroup name. | |
nsym1 | number of operators (including non-primitive) | |
op1 | pointer to array of operators |
References ccp4_spacegroup_::asu_descr, ccp4_spacegroup_::asufn, ccp4_4matmul(), ccp4_keymatch(), ccp4_parse_delimiters(), ccp4_parse_end(), ccp4_parse_start(), ccp4_parser(), ccp4_signal(), ccp4_utils_malloc(), ccp4_spacegroup_::chb, invert4matrix(), ccp4_spacegroup_::invsymop, CCP4PARSERARRAY::keyword, ccp4_spacegroup_::laue_name, ccp4_spacegroup_::laue_sampling, ccp4_spacegroup_::mapasu_ccp4, ccp4_spacegroup_::mapasu_ccp4_descr, ccp4_spacegroup_::mapasu_zero, ccp4_spacegroup_::mapasu_zero_descr, mat4_to_rotandtrn(), ccp4_spacegroup_::nlaue, ccp4_spacegroup_::npatt, ccp4_spacegroup_::nsymop, ccp4_spacegroup_::nsymop_prim, ccp4_spacegroup_::patt_name, ccp4_spacegroup_::point_group, ccp4_symop_::rot, ccp4_spacegroup_::spg_ccp4_num, ccp4_spacegroup_::spg_num, ccp4_spacegroup_::symbol_Hall, ccp4_spacegroup_::symbol_old, ccp4_spacegroup_::symbol_xHM, ccp4_spacegroup_::symop, symop_to_mat4(), CCP4PARSERARRAY::token, and ccp4_symop_::trn.
void ccp4spg_mem_tidy | ( | void | ) |
Free all memory malloc'd from static pointers. To be called before program exit. The function can be registered with atexit.
void ccp4spg_name_de_colon | ( | char * | name | ) |
Function to deal with colon-specified spacegroup settings. E.g. 'R 3 :H' is converted to 'H 3 '. Note that spaces are returned and should be dealt with by the calling function.
name | Spacegroup name. |
int ccp4spg_name_equal | ( | const char * | spgname1, | |
const char * | spgname2 | |||
) |
Compare two spacegroup names. Strings are converted to upper case before making the comparison, but otherwise match must be exact.
spgname1 | First spacegroup name. | |
spgname2 | Second spacegroup name. |
References strtoupper().
int ccp4spg_name_equal_to_lib | ( | const char * | spgname_lib, | |
const char * | spgname_match | |||
) |
Try to match a spacegroup name to one from SYMINFO. Blanks are removed when making the comparison. Strings are converted to upper case before making the comparison. If spgname_lib has " 1 " and spgname_match doesn't, then strip out " 1" to do "short" comparison.
spgname_lib | First spacegroup name, assumed to be a standard one obtained at some point from SYMINFO | |
spgname_match | Second spacegroup name that you are trying to match to a standard SYMINFO one. E.g. it might have been provided by the user. |
References strtoupper().
ccp4_symop* ccp4spg_norm_trans | ( | ccp4_symop * | op | ) |
Function to normalise translations of a symmetry operator, i.e. to ensure 0.0 <= op.trn[i] < 1.0.
op | pointer to symmetry operator. |
References ccp4_symop_::trn.
int ccp4spg_pgname_equal | ( | const char * | pgname1, | |
const char * | pgname2 | |||
) |
Compare two point group names. Blanks are removed when making the comparison. Strings are converted to upper case before making the comparison. Any initial "PG" is ignored.
pgname1 | First point group name. | |
pgname2 | Second point group name. |
References strtoupper().
float ccp4spg_phase_shift | ( | const int | hin, | |
const int | kin, | |||
const int | lin, | |||
const float | phasin, | |||
const float | trans[3], | |||
const int | isign | |||
) |
Shift phase value associated with hin,kin,lin according to translation and optional sign change. Return in range 0,360.
hin | reflection index | |
kin | reflection index | |
lin | reflection index | |
phasin | Input phase. | |
trans | Requested translation | |
isign | If -1, change sign of phase |
void ccp4spg_print_centric_zones | ( | const CCP4SPG * | sp | ) |
Print a summary of the centric zones of a spacegroup.
sp | pointer to spacegroup |
References ccp4_signal(), and ccp4_spacegroup_::centrics.
void ccp4spg_print_epsilon_zones | ( | const CCP4SPG * | sp | ) |
Print a summary of the epsilon zones of a spacegroup.
sp | pointer to spacegroup |
References ccp4_signal(), and ccp4_spacegroup_::epsilon.
void ccp4spg_print_recip_ops | ( | const CCP4SPG * | sp | ) |
Print reciprocal symops.
sp | pointer to spacegroup |
References ccp4_signal(), ccp4_spacegroup_::invsymop, mat4_to_recip_symop(), ccp4_spacegroup_::nsymop_prim, ccp4_symop_::rot, ccp4_spacegroup_::spg_ccp4_num, and ccp4_spacegroup_::symbol_xHM.
void ccp4spg_print_recip_spgrp | ( | const CCP4SPG * | sp | ) |
Print details on reciprocal spacegroup.
sp | pointer to spacegroup |
References ccp4_spacegroup_::asu_descr, ccp4_spacegroup_::laue_name, ccp4_spacegroup_::point_group, and ccp4_spacegroup_::symbol_xHM.
int ccp4spg_put_in_asu | ( | const CCP4SPG * | sp, | |
const int | hin, | |||
const int | kin, | |||
const int | lin, | |||
int * | hout, | |||
int * | kout, | |||
int * | lout | |||
) |
Place reflection (hin,kin,lin) in the asymmetric unit of spacegroup "sp". Resultant indices are placed in (hout,kout,lout).
sp | pointer to spacegroup | |
hin | input reflection index | |
kin | input reflection index | |
lin | input reflection index | |
hout | output reflection index | |
kout | output reflection index | |
lout | output reflection index |
References ccp4_signal(), ccp4_spacegroup_::nsymop_prim, ccp4_symop_::rot, and ccp4_spacegroup_::symop.
void ccp4spg_register_by_ccp4_num | ( | int | numspg | ) |
Look up spacegroup in standard setting by number and load into static storage of csymlib_f.
numspg | spacegroup number |
void ccp4spg_register_by_symops | ( | int | nops, | |
float | rsm[][4][4] | |||
) |
Look up spacegroup by set of symmetry operators and load into static storage of csymlib_f.
nops | number of symops | |
rsm | symmetry operators |
void ccp4spg_set_centric_zones | ( | CCP4SPG * | sp | ) |
Set up centric zones for a given spacegroup. This is called upon loading a spacegroup.
sp | pointer to spacegroup |
References ccp4_signal(), ccp4_spacegroup_::centrics, ccp4_spacegroup_::nsymop, ccp4_symop_::rot, and ccp4_spacegroup_::symop.
void ccp4spg_set_epsilon_zones | ( | CCP4SPG * | sp | ) |
Set up epsilon zones for a given spacegroup. This is called upon loading a spacegroup.
sp | pointer to spacegroup |
References ccp4_signal(), ccp4_spacegroup_::epsilon, ccp4_spacegroup_::nsymop, ccp4_spacegroup_::nsymop_prim, ccp4_symop_::rot, and ccp4_spacegroup_::symop.
char* ccp4spg_symbol_Hall | ( | CCP4SPG * | sp | ) |
Function to return Hall symbol for spacegroup.
sp | pointer to spacegroup |
References ccp4_signal(), and ccp4_spacegroup_::symbol_Hall.
char* ccp4spg_to_shortname | ( | char * | shortname, | |
const char * | longname | |||
) |
Function to create "short" name of spacegroup. Blanks are removed, as are " 1" elements (except for the special case of "P 1").
shortname | String long enough to hold short name. | |
longname | Long version of spacegroup name. |
int get_grid_sample | ( | const int | minsmp, | |
const int | nmul, | |||
const float | sample | |||
) |
Sets a grid sample greater than minsmp, which has no prime factors greater than 19, and contains the factor nmul.
minsmp | ||
nmul | ||
sample |
int range_to_limits | ( | const char * | range, | |
float | limits[2] | |||
) |
Convert string of type 0<=y<=1/4 to 0.0-delta, 0.25+delta, where delta is set to 0.00001 Makes many assumptions about string.
range | input string. | |
limits | output range limits. |
void set_fft_grid | ( | CCP4SPG * | sp, | |
const int | nxmin, | |||
const int | nymin, | |||
const int | nzmin, | |||
const float | sample, | |||
int * | nx, | |||
int * | ny, | |||
int * | nz | |||
) |
Sets an FFT grid for a spacegroup.
sp | pointer to spacegroup | |
nxmin | minimum sampling on x | |
nymin | minimum sampling on y | |
nzmin | minimum sampling on z | |
sample | default fineness of sample | |
nx | returns sampling intervals along x | |
ny | returns sampling intervals along y | |
nz | returns sampling intervals along z |
References ccp4_signal(), and ccp4_spacegroup_::laue_sampling.
int symfr_driver | ( | const char * | line, | |
float | rot[][4][4] | |||
) |
Generate symop matrices from description strings This would not normally be called directly, but via one of the wrapping functions SYMFR2 and SYMFR3 in the Fortran API.
line | null-terminated string containing symop descriptions | |
rot | array of 4x4 matrices |