gpp4  1.3.1
mtzdata.h
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1 /*
2  mtzdata.h: Definition of MTZ data structure.
3  Copyright (C) 2001 CCLRC, Martyn Winn
4 
5  This library is free software: you can redistribute it and/or
6  modify it under the terms of the GNU Lesser General Public
7  License as published by the Free Software Foundation, either
8  version 3 of the License, or (at your option) any later version.
9 
10  This library is distributed in the hope that it will be useful,
11  but WITHOUT ANY WARRANTY; without even the implied warranty of
12  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
13  Lesser General Public License for more details.
14 
15  You should have received a copy of the GNU Lesser General Public
16  License along with This library. If not, see
17  <http://www.gnu.org/licenses/>.
18 */
19 
30 #ifndef __CMTZData__
31 #define __CMTZData__
32 
33 #define MTZVERSN "MTZ:V1.1"
34 #define MTZ_MAJOR_VERSN 1
35 #define MTZ_MINOR_VERSN 1
36 #define CCP4_MTZDATA 20100630
40 #define SIZE1 20
41 #define MTZRECORDLENGTH 80
42 #define MAXSPGNAMELENGTH 20
44 #define NBATCHWORDS 185
45 #define NBATCHINTEGERS 29
46 #define NBATCHREALS 156
48 #define MXTALS 100
49 #define MSETS 1000
50 #define MCOLUMNS 10000
53 typedef struct { char label[31];
54  char type[3];
55  int active;
56  unsigned int source;
57  float min;
58  float max;
59  float *ref;
60  char colsource[37];
61  char grpname[31];
62  char grptype[5];
63  int grpposn;
64  } MTZCOL;
65 
67 typedef struct { int setid;
68  char dname[65];
69  float wavelength;
70  int ncol;
71  MTZCOL **col;
72  } MTZSET;
73 
75 typedef struct { int xtalid;
76  char xname[65];
77  char pname[65];
78  float cell[6];
79  float resmin;
80  float resmax;
81  int nset;
82  MTZSET **set;
83  } MTZXTAL;
84 
86 typedef struct bathead { int num;
87  char title[71];
88  char gonlab[3][9];
89  int iortyp;
91  int lbcell[6];
92  int misflg;
93  int jumpax;
95  int ncryst;
96  int lcrflg;
98  int ldtype;
100  int jsaxs;
101  int nbscal;
103  int ngonax;
104  int lbmflg;
107  int ndet;
109  int nbsetid;
110  float cell[6];
111  float umat[9];
113  float phixyz[2][3];
115  float crydat[12];
116  float datum[3];
117  float phistt;
118  float phiend;
119  float scanax[3];
120  float time1;
121  float time2;
122  float bscale;
123  float bbfac;
124  float sdbscale;
125  float sdbfac;
126  float phirange;
127  float e1[3];
129  float e2[3];
131  float e3[3];
133  float source[3];
134  float so[3];
135  float alambd;
136  float delamb;
137  float delcor;
138  float divhd;
139  float divvd;
140  float dx[2];
141  float theta[2];
142  float detlm[2][2][2];
144  struct bathead *next;
145  } MTZBAT;
146 
148 typedef struct { int spcgrp;
149  char spcgrpname[MAXSPGNAMELENGTH+1];
150  int nsym;
151  float sym[192][4][4];
153  int nsymp;
154  char symtyp;
155  char pgname[11];
161  } SYMGRP;
162 
163 typedef union { char amnf[4];
164  float fmnf;
165  } MNF;
166 
168 typedef struct { CCP4File *filein;
170  char title[71];
171  char *hist;
172  int histlines;
173  int nxtal;
174  int ncol_read;
175  int nref;
179  float resmax_out;
180  float resmin_out;
185  MTZCOL *order[5];
186  char *xml;
189  } MTZ;
190 
191 #endif
bathead::bbfac
float bbfac
Definition: mtzdata.h:123
ccp4_fatal
void ccp4_fatal(const char *)
Definition: library_err.c:235
bathead::e3
float e3[3]
Definition: mtzdata.h:131
bathead::dx
float dx[2]
Definition: mtzdata.h:140
bathead::phirange
float phirange
Definition: mtzdata.h:126
ccp4_utils_bml
void ccp4_utils_bml(int ncols, union float_uint_uchar cols[])
Definition: library_utils.c:254
MTZ::nref_filein
int nref_filein
Definition: mtzdata.h:176
ccp4_utils.h
Utility functions.
_CFileStruct
Definition: library_file.h:40
ccp4_utils_hgetlimits
void ccp4_utils_hgetlimits(int *IValueNotDet, float *ValueNotDet)
Definition: library_utils.c:278
ccp4_utils_joinfilenames
char * ccp4_utils_joinfilenames(char *dir, char *file)
Definition: library_utils.c:554
MTZ::xml
char * xml
Definition: mtzdata.h:186
ccp4_utils_translate_mode_float
int ccp4_utils_translate_mode_float(float *out, const void *buffer, int dim, int mode)
Definition: library_utils.c:71
MTZ::hist
char * hist
Definition: mtzdata.h:171
MTZ::xtal
MTZXTAL ** xtal
Definition: mtzdata.h:183
bathead::time1
float time1
Definition: mtzdata.h:120
MTZSET
Definition: mtzdata.h:67
bathead::delamb
float delamb
Definition: mtzdata.h:136
bathead::ngonax
int ngonax
Definition: mtzdata.h:103
ccp4_utils_isnan
int ccp4_utils_isnan(const union float_uint_uchar *realnum)
Definition: library_utils.c:235
bathead::theta
float theta[2]
Definition: mtzdata.h:141
MTZCOL
Definition: mtzdata.h:53
ccp4_utils_flength
size_t ccp4_utils_flength(char *s, int len)
Definition: library_utils.c:119
MTZ::nxtal
int nxtal
Definition: mtzdata.h:173
ccp4_utils_basename
char * ccp4_utils_basename(const char *filename)
Definition: library_utils.c:472
MAXSPGNAMELENGTH
#define MAXSPGNAMELENGTH
Definition: mtzdata.h:42
bathead::num
int num
Definition: mtzdata.h:86
ccp4_utils_time
char * ccp4_utils_time(char *time)
Definition: library_utils.c:627
ccp4_utils_etime
float ccp4_utils_etime(float tarray[2])
Definition: library_utils.c:643
float_uint_uchar::f
float32 f
Definition: ccp4_types.h:45
SYMGRP::spcgrp
int spcgrp
Definition: mtzdata.h:148
ccp4_utils_itime
void ccp4_utils_itime(int iarray[3])
Definition: library_utils.c:612
ccp4_utils_username
char * ccp4_utils_username(void)
Definition: library_utils.c:449
MTZXTAL::resmax
float resmax
Definition: mtzdata.h:80
bathead::nbsetid
int nbsetid
Definition: mtzdata.h:109
MTZ::batch
MTZBAT * batch
Definition: mtzdata.h:184
bathead::datum
float datum[3]
Definition: mtzdata.h:116
MTZSET::setid
int setid
Definition: mtzdata.h:67
float_uint_uchar::i
uint32 i
Definition: ccp4_types.h:46
MTZ::fileout
CCP4File * fileout
Definition: mtzdata.h:169
MTZ::nref
int nref
Definition: mtzdata.h:175
MTZ::ncol_read
int ncol_read
Definition: mtzdata.h:174
MTZSET::col
MTZCOL ** col
Definition: mtzdata.h:71
bathead::lcrflg
int lcrflg
Definition: mtzdata.h:96
bathead::delcor
float delcor
Definition: mtzdata.h:137
MTZXTAL::set
MTZSET ** set
Definition: mtzdata.h:82
bathead::e1
float e1[3]
Definition: mtzdata.h:127
SYMGRP::nsymp
int nsymp
Definition: mtzdata.h:153
MTZ::refs_in_memory
int refs_in_memory
Definition: mtzdata.h:177
MTZSET::ncol
int ncol
Definition: mtzdata.h:70
bathead::alambd
float alambd
Definition: mtzdata.h:135
MTZXTAL
Definition: mtzdata.h:75
bathead::detlm
float detlm[2][2][2]
Definition: mtzdata.h:142
MTZ::filein
CCP4File * filein
Definition: mtzdata.h:168
bathead::divhd
float divhd
Definition: mtzdata.h:138
bathead::jumpax
int jumpax
Definition: mtzdata.h:93
MTZ::mnf
MNF mnf
Definition: mtzdata.h:181
ccp4_utils_idate
void ccp4_utils_idate(int iarray[3])
Definition: library_utils.c:581
SYMGRP::symtyp
char symtyp
Definition: mtzdata.h:154
ccp4_utils_noinpbuf
int ccp4_utils_noinpbuf(void)
Definition: library_utils.c:200
ccp4_nan
union float_uint_uchar ccp4_nan()
Definition: library_utils.c:208
SYMGRP::nsym
int nsym
Definition: mtzdata.h:150
MTZBAT
struct bathead MTZBAT
ccp4_utils_print
void ccp4_utils_print(const char *message)
Definition: library_utils.c:129
MTZ::unknown_headers
char * unknown_headers
Definition: mtzdata.h:187
ccp4_utils_calloc
void * ccp4_utils_calloc(size_t nelem, size_t elsize)
Definition: library_utils.c:430
ccp4_utils_extension
char * ccp4_utils_extension(const char *filename)
Definition: library_utils.c:526
MTZ
Definition: mtzdata.h:168
bathead::jsaxs
int jsaxs
Definition: mtzdata.h:100
ccp4_sysdep.h
System-dependent definitions.
bathead::phiend
float phiend
Definition: mtzdata.h:118
SYMGRP
Definition: mtzdata.h:148
bathead::cell
float cell[6]
Definition: mtzdata.h:110
bathead::misflg
int misflg
Definition: mtzdata.h:92
ccp4_utils_pathname
char * ccp4_utils_pathname(const char *filename)
Definition: library_utils.c:503
bathead::sdbfac
float sdbfac
Definition: mtzdata.h:125
ccp4_utils_chmod
int ccp4_utils_chmod(const char *path, const char *cmode)
Definition: library_utils.c:352
MTZ::mtzsymm
SYMGRP mtzsymm
Definition: mtzdata.h:182
MTZ::n_orig_bat
int n_orig_bat
Definition: mtzdata.h:178
bathead::ndet
int ndet
Definition: mtzdata.h:107
bathead::ncryst
int ncryst
Definition: mtzdata.h:95
bathead::ldtype
int ldtype
Definition: mtzdata.h:98
bathead::phixyz
float phixyz[2][3]
Definition: mtzdata.h:113
SYMGRP::spg_confidence
char spg_confidence
Definition: mtzdata.h:156
bathead::divvd
float divvd
Definition: mtzdata.h:139
float_uint_uchar
Common data structure for floats, ints, and chars.
Definition: ccp4_types.h:44
ccp4_utils_malloc
void * ccp4_utils_malloc(size_t size)
Definition: library_utils.c:401
bathead::source
float source[3]
Definition: mtzdata.h:133
ccp4_utils_date
char * ccp4_utils_date(char *date)
Definition: library_utils.c:597
bathead::umat
float umat[9]
Definition: mtzdata.h:111
bathead::title
char title[71]
Definition: mtzdata.h:87
bathead::gonlab
char gonlab[3][9]
Definition: mtzdata.h:88
bathead::time2
float time2
Definition: mtzdata.h:121
bathead
Definition: mtzdata.h:86
ccp4_utils_realloc
void * ccp4_utils_realloc(void *ptr, size_t size)
Definition: library_utils.c:416
MTZ::resmax_out
float resmax_out
Definition: mtzdata.h:179
bathead::lbcell
int lbcell[6]
Definition: mtzdata.h:91
bathead::phistt
float phistt
Definition: mtzdata.h:117
MTZXTAL::xtalid
int xtalid
Definition: mtzdata.h:75
ccp4_errno.h
Header file for error handling routines Error codes based on system errors.
MTZ::histlines
int histlines
Definition: mtzdata.h:172
bathead::bscale
float bscale
Definition: mtzdata.h:122
bathead::sdbscale
float sdbscale
Definition: mtzdata.h:124
bathead::crydat
float crydat[12]
Definition: mtzdata.h:115
MTZ::resmin_out
float resmin_out
Definition: mtzdata.h:180
bathead::e2
float e2[3]
Definition: mtzdata.h:129
ccp4_utils_outbuf
int ccp4_utils_outbuf(void)
Definition: library_utils.c:178
ccp4_errno
int ccp4_errno
Definition: library_err.c:33
bathead::so
float so[3]
Definition: mtzdata.h:134
MTZXTAL::nset
int nset
Definition: mtzdata.h:81
bathead::iortyp
int iortyp
Definition: mtzdata.h:89
bathead::next
struct bathead * next
Definition: mtzdata.h:144
bathead::nbscal
int nbscal
Definition: mtzdata.h:101
ccp4_utils_mkdir
int ccp4_utils_mkdir(const char *path, const char *cmode)
Definition: library_utils.c:288
MTZ::n_unknown_headers
int n_unknown_headers
Definition: mtzdata.h:188
MTZSET::wavelength
float wavelength
Definition: mtzdata.h:69
MTZXTAL::resmin
float resmin
Definition: mtzdata.h:79
MNF
Definition: mtzdata.h:163
bathead::lbmflg
int lbmflg
Definition: mtzdata.h:104
bathead::scanax
float scanax[3]
Definition: mtzdata.h:119
ccp4_utils_setenv
int ccp4_utils_setenv(char *str)
Definition: library_utils.c:138