Go to the documentation of this file.
125 MTZ *
MtzGet(
const char *logname,
int read_refs);
154 int MtzPut(
MTZ *mtz,
const char *logname);
341 const float cell[6]);
419 const float wavelength);
496 const char dataset_name[]);
548 int MtzRJustPath(
char *path,
const char *partial,
const int njust);
584 int MtzListColumn(
const MTZ *mtz,
char clabs[][31],
char ctyps[][3],
int csetid[]);
605 int MtzFindInd(
const MTZ *mtz,
int *ind_xtal,
int *ind_set,
int ind_col[3]);
613 float MtzInd2reso(
const int in[3],
const double coefhkl[6]);
620 int MtzHklcoeffs(
const float cell[6],
double coefhkl[6]);
697 int ccp4_lrsymi(
const MTZ *mtz,
int *nsympx,
char *ltypex,
int *nspgrx,
698 char *spgrnx,
char *pgnamx);
712 char *spgrnx,
char *pgnamx,
char *spgconf);
723 int ccp4_lrsymm(
const MTZ *mtz,
int *nsymx,
float rsymx[192][4][4]);
734 int MtzParseLabin(
char *labin_line,
const char prog_labels[][31],
735 const int nlprgi,
char user_labels[][2][31]);
767 char dataset_name[64],
char project_name[64],
int *isets,
768 float datcell[6],
float *datwave);
785 int ccp4_lrrefl(
const MTZ *mtz,
float *resol,
float adata[],
int logmss[],
int iref);
803 int ccp4_lrreff(
const MTZ *mtz,
float *resol,
float adata[],
int logmss[],
804 const MTZCOL *lookup[],
const int ncols,
const int iref);
888 int ccp4_lwsymm(
MTZ *mtz,
int nsymx,
int nsympx,
float rsymx[192][4][4],
889 char ltypex[],
int nspgrx,
char spgrnx[],
char pgnamx[]);
909 char ltypex[],
int nspgrx,
char spgrnx[],
char pgnamx[],
931 MTZCOL **ccp4_lwassn(
MTZ *mtz,
const char labels[][31],
const int nlabels,
932 const char types[][3],
const int iappnd);
950 int ccp4_lwidx(
MTZ *mtz,
const char crystal_name[],
const char dataset_name[],
951 const char project_name[],
const float datcell[6],
const float *datwave);
972 const int ncol,
const int iref);
987 int ccp4_lwbat(
MTZ *mtz,
MTZBAT *batch,
const int batno,
const float *buf,
const char *charbuf);
989 int ccp4_lwbsetid(
MTZ *mtz,
MTZBAT *batch,
const char xname[],
const char dname[]);
void ccp4_signal(const int, const char *const, void(*)())
Definition: library_err.c:278
float bbfac
Definition: mtzdata.h:123
float e3[3]
Definition: mtzdata.h:131
int MtzListInputColumn(const MTZ *mtz, char clabs[][31], char ctyps[][3], int csetid[])
Definition: cmtzlib.c:1224
int MtzNumActiveXtal(const MTZ *mtz)
Definition: cmtzlib.c:3625
float dx[2]
Definition: mtzdata.h:140
float phirange
Definition: mtzdata.h:126
char * MtzColPath(const MTZ *mtz, const MTZCOL *col)
Definition: cmtzlib.c:3820
MTZ * MtzGetUserCellTolerance(const char *logname, int read_refs, const double cell_tolerance)
Definition: cmtzlib.c:74
int nref_filein
Definition: mtzdata.h:176
char pname[65]
Definition: mtzdata.h:77
Definition: library_file.h:40
char dname[65]
Definition: mtzdata.h:68
void MtzRewdInput(MTZ *mtz)
Definition: cmtzlib.c:1643
int ccp4_parser(char *line, const int nchars, CCP4PARSERARRAY *parser, const int print)
Definition: ccp4_parser.c:742
char * xml
Definition: mtzdata.h:186
#define MTZ_MINOR_VERSN
Definition: mtzdata.h:35
int ccp4_lwsymm(MTZ *mtz, int nsymx, int nsympx, float rsymx[192][4][4], char ltypex[], int nspgrx, char spgrnx[], char pgnamx[])
Definition: cmtzlib.c:2280
char * hist
Definition: mtzdata.h:171
CCP4PARSERTOKEN * token
Definition: ccp4_parser.h:153
MTZXTAL ** xtal
Definition: mtzdata.h:183
int MtzNset(const MTZ *mtz)
Definition: cmtzlib.c:3727
int ccp4_keymatch(const char *keyin1, const char *keyin2)
Definition: ccp4_parser.c:1012
float time1
Definition: mtzdata.h:120
MTZSET * MtzColSet(const MTZ *mtz, const MTZCOL *col)
Definition: cmtzlib.c:3597
float delamb
Definition: mtzdata.h:136
#define ccp4array_size(v)
Definition: ccp4_array.h:188
int ccp4_lwtitl(MTZ *mtz, const char *ftitle, int flag)
Definition: cmtzlib.c:2087
CCP4File * ccp4_file_open(const char *filename, const int flag)
Definition: library_file.c:889
C library for manipulations based on cell parameters.
int ccp4_lwsymm_c(MTZ *mtz, int nsymx, int nsympx, float rsymx[192][4][4], char ltypex[], int nspgrx, char spgrnx[], char pgnamx[], char spgconf[])
Definition: cmtzlib.c:2291
int active
Definition: mtzdata.h:55
int ccp4_lrsymi_c(const MTZ *mtz, int *nsympx, char *ltypex, int *nspgrx, char *spgrnx, char *pgnamx, char *spgconf)
Definition: cmtzlib.c:1284
Header file for resizable array implementation.
int MtzNumActiveCol(const MTZ *mtz)
Definition: cmtzlib.c:3752
int ccp4_lwsymconf(MTZ *mtz, char spgconf[])
Definition: cmtzlib.c:2273
int ccp4_lrrefl(const MTZ *mtz, float *resol, float adata[], int logmss[], int iref)
Definition: cmtzlib.c:1498
void MtzMemTidy(void)
Definition: cmtzlib_f.c:107
float cell[6]
Definition: mtzdata.h:78
int ccp4_file_setstamp(CCP4File *cfile, const size_t offset)
Definition: library_file.c:625
int MtzNxtal(const MTZ *mtz)
Definition: cmtzlib.c:3620
int ngonax
Definition: mtzdata.h:103
MTZSET * MtzIsetInXtal(const MTZXTAL *xtal, const int iset)
Definition: cmtzlib.c:3664
union float_uint_uchar ccp4_nan()
Definition: library_utils.c:208
float theta[2]
Definition: mtzdata.h:141
MTZCOL ** MtzColsInSet(MTZSET *set)
Definition: cmtzlib.c:3712
int nxtal
Definition: mtzdata.h:173
int MtzFreeBatch(MTZBAT *batch)
Definition: cmtzlib.c:3388
int MtzFreeHist(char *hist)
Definition: cmtzlib.c:3441
int MtzNcolsInSet(const MTZSET *set)
Definition: cmtzlib.c:3669
#define ccp4array_free(v)
Definition: ccp4_array.h:194
#define MAXSPGNAMELENGTH
Definition: mtzdata.h:42
char grpname[31]
Definition: mtzdata.h:61
#define ccp4array_delete_ordered(v, i)
Definition: ccp4_array.h:169
int ccp4_lrtitl(const MTZ *mtz, char *title)
Definition: cmtzlib.c:1095
int MtzPut(MTZ *mtz, const char *logname)
Definition: cmtzlib.c:2587
MTZCOL * MtzColLookup(const MTZ *mtz, const char *label)
Definition: cmtzlib.c:3871
int num
Definition: mtzdata.h:86
int MtzNref(const MTZ *mtz)
Definition: cmtzlib.c:3770
float32 f
Definition: ccp4_types.h:45
void * ccp4_utils_malloc(size_t)
Definition: library_utils.c:401
int ccp4_lrbats(const MTZ *mtz, int *nbatx, int batchx[])
Definition: cmtzlib.c:1148
MTZCOL * MtzAddColumn(MTZ *mtz, MTZSET *set, const char *label, const char *type)
Definition: cmtzlib.c:3531
struct _CFileStruct CCP4File
Definition: library_file.h:38
char grptype[5]
Definition: mtzdata.h:62
int spcgrp
Definition: mtzdata.h:148
void ccp4_utils_itime(int iarray[3])
Definition: library_utils.c:612
Header file containing various commonly used type definitions and some useful macros.
int ccp4_lrsymi(const MTZ *mtz, int *nsympx, char *ltypex, int *nspgrx, char *spgrnx, char *pgnamx)
Definition: cmtzlib.c:1277
float resmax
Definition: mtzdata.h:80
int MtzWhdrLine(CCP4File *fileout, int nitems, char buffer[])
Definition: cmtzlib.c:3215
int MtzFreeCol(MTZCOL *col)
Definition: cmtzlib.c:3424
int nbsetid
Definition: mtzdata.h:109
MTZCOL * MtzMallocCol(MTZ *mtz, int nref)
Definition: cmtzlib.c:3401
MTZBAT * batch
Definition: mtzdata.h:184
float datum[3]
Definition: mtzdata.h:116
char label[31]
Definition: mtzdata.h:53
int MtzNcol(const MTZ *mtz)
Definition: cmtzlib.c:3743
uint32 i
Definition: ccp4_types.h:46
int setid
Definition: mtzdata.h:67
#define MXTALS
Definition: mtzdata.h:48
CCP4File * fileout
Definition: mtzdata.h:169
int nref
Definition: mtzdata.h:175
int MtzListColumn(const MTZ *mtz, char clabs[][31], char ctyps[][3], int csetid[])
Definition: cmtzlib.c:1197
int ncol_read
Definition: mtzdata.h:174
int ccp4_file_readchar(CCP4File *cfile, uint8 *buffer, size_t nitems)
Definition: library_file.c:1528
int MtzNbat(const MTZ *mtz)
Definition: cmtzlib.c:3777
MTZCOL ** col
Definition: mtzdata.h:71
float max
Definition: mtzdata.h:58
MTZXTAL * MtzXtalLookup(const MTZ *mtz, const char *label)
Definition: cmtzlib.c:3913
int ccp4_lrbat(MTZBAT *batch, float *buf, char *charbuf, int iprint)
Definition: cmtzlib.c:1934
MTZXTAL * MtzSetXtal(const MTZ *mtz, const MTZSET *set)
Definition: cmtzlib.c:3609
int MtzRrefl(CCP4File *filein, int ncol, float *refldata)
Definition: cmtzlib.c:981
int lcrflg
Definition: mtzdata.h:96
int ccp4_file_read(CCP4File *cfile, uint8 *buffer, size_t nitems)
Definition: library_file.c:1137
float delcor
Definition: mtzdata.h:137
MTZSET ** set
Definition: mtzdata.h:82
float e1[3]
Definition: mtzdata.h:127
CCP4 Parser token Construct to hold the information about a single token.
Definition: ccp4_parser.h:127
int nsymp
Definition: mtzdata.h:153
int refs_in_memory
Definition: mtzdata.h:177
CCP4PARSERARRAY * ccp4_parse_start(const int maxtokens)
Definition: ccp4_parser.c:71
int MtzDeleteRefl(MTZ *mtz, int iref)
Definition: cmtzlib.c:2466
int ncol
Definition: mtzdata.h:70
int MtzBatchToArray(MTZBAT *batch, int *intbuf, float *fltbuf)
Definition: cmtzlib.c:3140
int ccp4_utils_isnan(const union float_uint_uchar *)
Definition: library_utils.c:235
MTZCOL ** ccp4_lrassn(const MTZ *mtz, const char labels[][31], const int nlabels, char types[][3])
Definition: cmtzlib.c:1424
int MtzFindInd(const MTZ *mtz, int *ind_xtal, int *ind_set, int ind_col[3])
Definition: cmtzlib.c:993
float alambd
Definition: mtzdata.h:135
int MtzNumActiveSet(const MTZ *mtz)
Definition: cmtzlib.c:3735
Standard strings for certain quantites - for future use.
long ccp4_file_tell(CCP4File *cfile)
Definition: library_file.c:2089
int MtzToggleColumn(MTZCOL *col)
Definition: cmtzlib.c:3586
#define ccp4array_new_size(v, s)
Definition: ccp4_array.h:106
int ccp4_lwbat(MTZ *mtz, MTZBAT *batch, const int batno, const float *buf, const char *charbuf)
Definition: cmtzlib.c:2377
int MtzNsetsInXtal(const MTZXTAL *xtal)
Definition: cmtzlib.c:3644
int MtzNumSourceCol(const MTZ *mtz)
Definition: cmtzlib.c:3761
int grpposn
Definition: mtzdata.h:63
int MtzNumSourceColsInSet(const MTZSET *set)
Definition: cmtzlib.c:3683
void MtzDebugHierarchy(const MTZ *mtz)
Definition: cmtzlib.c:1163
int ccp4_lhprt_adv(const MTZ *mtz, int iprint)
Definition: cmtzlib.c:1880
float detlm[2][2][2]
Definition: mtzdata.h:142
#define MTZRECORDLENGTH
Definition: mtzdata.h:41
int MtzPathMatch(const char *path1, const char *path2)
Definition: cmtzlib.c:3852
CCP4File * filein
Definition: mtzdata.h:168
char * mat4_to_symop(char *symchs_begin, char *symchs_end, const float rsm[4][4])
Definition: ccp4_parser.c:1625
float divhd
Definition: mtzdata.h:138
float min
Definition: mtzdata.h:57
int ccp4_lridx(const MTZ *mtz, const MTZSET *set, char crystal_name[64], char dataset_name[64], char project_name[64], int *isets, float datcell[6], float *datwave)
Definition: cmtzlib.c:1472
int jumpax
Definition: mtzdata.h:93
#define ccp4array_resize(v, s)
Definition: ccp4_array.h:116
MNF mnf
Definition: mtzdata.h:181
int ccp4_file_seek(CCP4File *cfile, long offset, int whence)
Definition: library_file.c:2009
void ccp4_utils_idate(int iarray[3])
Definition: library_utils.c:581
char colsource[37]
Definition: mtzdata.h:60
char symtyp
Definition: mtzdata.h:154
char type[3]
Definition: mtzdata.h:54
#define MSETS
Definition: mtzdata.h:49
Functions to read in and "parse" CCP4-style keyworded input.
char pgname[11]
Definition: mtzdata.h:155
int ccp4_file_writechar(CCP4File *cfile, const uint8 *buffer, size_t nitems)
Definition: library_file.c:1972
char xname[65]
Definition: mtzdata.h:76
long ccp4_file_length(CCP4File *cfile)
Definition: library_file.c:2055
int ccp4_lrreff(const MTZ *mtz, float *resol, float adata[], int logmss[], const MTZCOL *lookup[], const int ncols, const int iref)
Definition: cmtzlib.c:1561
int nsym
Definition: mtzdata.h:150
MTZ * MtzGet(const char *logname, int read_refs)
Definition: cmtzlib.c:69
MTZXTAL * MtzIxtal(const MTZ *mtz, const int ixtal)
Definition: cmtzlib.c:3639
const char * symop_to_mat4(const char *symchs_begin, const char *symchs_end, float *rot)
Definition: ccp4_parser.c:1398
char * MtzXtalPath(const MTZXTAL *xtal)
Definition: cmtzlib.c:3789
Definition of MTZ data structure.
char * unknown_headers
Definition: mtzdata.h:187
int ccp4_file_write(CCP4File *cfile, const uint8 *buffer, size_t nitems)
Definition: library_file.c:1566
int ccp4_ismnf(const MTZ *mtz, const float datum)
Definition: cmtzlib.c:1651
#define NBATCHREALS
Definition: mtzdata.h:46
MTZSET * MtzAddDataset(MTZ *mtz, MTZXTAL *xtl, const char *dname, const float wavelength)
Definition: cmtzlib.c:3488
int MtzNumActiveColsInSet(const MTZSET *set)
Definition: cmtzlib.c:3674
int ccp4_file_rarch(CCP4File *cfile)
Definition: library_file.c:1053
int MtzSpacegroupNumber(const MTZ *mtz)
Definition: cmtzlib.c:1299
double value
Definition: ccp4_parser.h:130
float sym[192][4][4]
Definition: mtzdata.h:151
#define MCOLUMNS
Definition: mtzdata.h:50
int ccp4_lrsymm(const MTZ *mtz, int *nsymx, float rsymx[192][4][4])
Definition: cmtzlib.c:1306
Definition: mtzdata.h:168
int jsaxs
Definition: mtzdata.h:100
float MtzInd2reso(const int in[3], const double coefhkl[6])
Definition: cmtzlib.c:1024
char * MtzCallocHist(int nhist)
Definition: cmtzlib.c:3431
float phiend
Definition: mtzdata.h:118
int MtzHklcoeffs(const float cell[6], double coefhkl[6])
Definition: cmtzlib.c:1041
float cell[6]
Definition: mtzdata.h:110
int MtzWrefl(CCP4File *fileout, int ncol, float *refldata)
Definition: cmtzlib.c:3242
int misflg
Definition: mtzdata.h:92
char * fullstring
Definition: ccp4_parser.h:128
MTZCOL * MtzIcolInSet(const MTZSET *set, const int icol)
Definition: cmtzlib.c:3717
float sdbfac
Definition: mtzdata.h:125
SYMGRP mtzsymm
Definition: mtzdata.h:182
int n_orig_bat
Definition: mtzdata.h:178
int ndet
Definition: mtzdata.h:107
int ncryst
Definition: mtzdata.h:95
int ccp4_lrhist(const MTZ *mtz, char history[][MTZRECORDLENGTH], int nlines)
Definition: cmtzlib.c:1107
int ldtype
Definition: mtzdata.h:98
int ccp4_lrcell(const MTZXTAL *xtl, float cell[])
Definition: cmtzlib.c:1251
#define SIZE1
Definition: mtzdata.h:40
float phixyz[2][3]
Definition: mtzdata.h:113
char spg_confidence
Definition: mtzdata.h:156
CCP4 Parser array Construct to hold the information about a parsed line.
Definition: ccp4_parser.h:149
int ccp4_file_close(CCP4File *cfile)
Definition: library_file.c:1025
float divvd
Definition: mtzdata.h:139
int ccp4_file_warch(CCP4File *cfile)
Definition: library_file.c:1102
Common data structure for floats, ints, and chars.
Definition: ccp4_types.h:44
float source[3]
Definition: mtzdata.h:133
int MtzNumActiveSetsInXtal(const MTZ *mtz, const MTZXTAL *xtal)
Definition: cmtzlib.c:3649
float umat[9]
Definition: mtzdata.h:111
char title[71]
Definition: mtzdata.h:87
char gonlab[3][9]
Definition: mtzdata.h:88
float time2
Definition: mtzdata.h:121
int MtzAddHistory(MTZ *mtz, const char history[][MTZRECORDLENGTH], const int nlines)
Definition: cmtzlib.c:2129
int MtzNbatchesInSet(const MTZ *mtz, const MTZSET *set)
Definition: cmtzlib.c:3692
char title[71]
Definition: mtzdata.h:170
float resmax_out
Definition: mtzdata.h:179
int MtzAssignHKLtoBase(MTZ *mtz)
Definition: cmtzlib.c:2194
int lbcell[6]
Definition: mtzdata.h:91
MTZ * MtzMalloc(int nxtal, int nset[])
Definition: cmtzlib.c:3252
int ccp4_file_setmode(CCP4File *cfile, const int mode)
Definition: library_file.c:649
float phistt
Definition: mtzdata.h:117
int ccp4_liberr_verbosity(int iverb)
Definition: library_err.c:258
int xtalid
Definition: mtzdata.h:75
Header file for error handling routines Error codes based on system errors.
int ccp4uc_cells_differ(const double cell1[6], const double cell2[6], const double tolerance)
Definition: ccp4_unitcell.c:307
MTZBAT * MtzMallocBatch(void)
Definition: cmtzlib.c:3371
int histlines
Definition: mtzdata.h:172
uint8 c[4]
Definition: ccp4_types.h:47
MTZCOL * order[5]
Definition: mtzdata.h:185
MTZXTAL * MtzAddXtal(MTZ *mtz, const char *xname, const char *pname, const float cell[6])
Definition: cmtzlib.c:3450
#define MTZ_MAJOR_VERSN
Definition: mtzdata.h:34
float bscale
Definition: mtzdata.h:122
float sdbscale
Definition: mtzdata.h:124
C-level library for input, output and manipulation of MTZ files.
char * MtzSetPath(const MTZ *mtz, const MTZSET *set)
Definition: cmtzlib.c:3803
float crydat[12]
Definition: mtzdata.h:115
float resmin_out
Definition: mtzdata.h:180
float e2[3]
Definition: mtzdata.h:129
#define NBATCHWORDS
Definition: mtzdata.h:44
char * MtzColType(MTZCOL *col)
Definition: cmtzlib.c:3722
float so[3]
Definition: mtzdata.h:134
int MtzParseLabin(char *labin_line, const char prog_labels[][31], const int nlprgi, char user_labels[][2][31])
Definition: cmtzlib.c:1322
int nset
Definition: mtzdata.h:81
int MtzSetSortOrder(MTZ *mtz, MTZCOL *colsort[5])
Definition: cmtzlib.c:2119
int MtzPrintBatchHeader(const MTZBAT *batch)
Definition: cmtzlib.c:1961
int ccp4_lhprt(const MTZ *mtz, int iprint)
Definition: cmtzlib.c:1662
char keyword[5]
Definition: ccp4_parser.h:151
int iortyp
Definition: mtzdata.h:89
int MtzResLimits(const MTZ *mtz, float *minres, float *maxres)
Definition: cmtzlib.c:1262
unsigned int source
Definition: mtzdata.h:56
struct bathead * next
Definition: mtzdata.h:144
int ccp4_lwrefl(MTZ *mtz, const float adata[], MTZCOL *lookup[], const int ncol, const int iref)
Definition: cmtzlib.c:2483
int MtzRJustPath(char *path, const char *partial, const int njust)
Definition: cmtzlib.c:3837
int ccp4_parse_end(CCP4PARSERARRAY *parsePtr)
Definition: ccp4_parser.c:143
float * ref
Definition: mtzdata.h:59
int nbscal
Definition: mtzdata.h:101
char spcgrpname[MAXSPGNAMELENGTH+1]
Definition: mtzdata.h:149
void * ccp4_utils_calloc(size_t, size_t)
Definition: library_utils.c:430
int n_unknown_headers
Definition: mtzdata.h:188
MTZXTAL ** MtzXtals(MTZ *mtz)
Definition: cmtzlib.c:3634
float wavelength
Definition: mtzdata.h:69
float resmin
Definition: mtzdata.h:79
MTZSET * MtzSetLookup(const MTZ *mtz, const char *label)
Definition: cmtzlib.c:3893
MTZSET ** MtzSetsInXtal(MTZXTAL *xtal)
Definition: cmtzlib.c:3659
int MtzAssignColumn(MTZ *mtz, MTZCOL *col, const char crystal_name[], const char dataset_name[])
Definition: cmtzlib.c:2221
#define NBATCHINTEGERS
Definition: mtzdata.h:45
int ccp4_lrsort(const MTZ *mtz, int isort[5])
Definition: cmtzlib.c:1123
MTZBAT * sort_batches(MTZBAT *batch, int numbat)
Definition: cmtzlib.c:2988
CCP4File * MtzOpenForWrite(const char *logname)
Definition: cmtzlib.c:3097
int MtzFree(MTZ *mtz)
Definition: cmtzlib.c:3321
int lbmflg
Definition: mtzdata.h:104
float scanax[3]
Definition: mtzdata.h:119
void * ccp4_utils_realloc(void *, size_t)
Definition: library_utils.c:416
int MtzArrayToBatch(const int *intbuf, const float *fltbuf, MTZBAT *batch)
Definition: cmtzlib.c:913