00001 /*********************************************************************** 00002 * 00003 * cif_header.h 00004 * 00005 * Copyright by: Dr. Claudio Klein 00006 * X-ray Research GmbH, Hamburg 00007 * 00008 * Version: 1.0 00009 * Date: 30/10/2000 00010 * 00011 * History: 00012 * Version Date Changes 00013 * ______________________________________________________________________ 00014 * 00015 * 00016 ***********************************************************************/ 00017 00018 #define N_SCAN_AXES 4 00019 00020 #define N_SCAN_FRAME_AXES 15 00021 #define AXIS_PHI 0 00022 #define AXIS_OMEGA 1 00023 #define AXIS_CHI 2 00024 #define AXIS_THETA 3 00025 #define AXIS_DISTANCE 4 00026 #define AXIS_Z 5 00027 #define AXIS_SLIT_1_HOR 6 00028 #define AXIS_SLIT_1_VER 7 00029 #define AXIS_SLIT_2_HOR 8 00030 #define AXIS_SLIT_2_VER 9 00031 #define AXIS_TRANS_HOR 10 00032 #define AXIS_TRANS_VER 11 00033 #define AXIS_ROT_HOR 12 00034 #define AXIS_ROT_VER 13 00035 #define AXIS_BEAMSTOP 14 00036 00037 /* 00038 * General mmCIF items 00039 */ 00040 00041 typedef struct { 00042 char creation_date [32]; 00043 char creation_method [32]; 00044 } AUDIT; 00045 00046 typedef struct { 00047 float angle_alpha; 00048 float angle_beta; 00049 float angle_gamma; 00050 float length_a; 00051 float length_b; 00052 float length_c; 00053 float length_alpha_esd; 00054 float length_beta_esd; 00055 float length_gamma_esd; 00056 float length_a_esd; 00057 float length_b_esd; 00058 float length_c_esd; 00059 float volume; 00060 float volume_esd; 00061 int formula_units_Z; 00062 } CELL; 00063 00064 typedef struct { 00065 char name_common [32]; 00066 } CHEMICAL; 00067 00068 typedef struct { 00069 char cell_refinement [32]; 00070 char data_collection [32]; 00071 char data_reduction [32]; 00072 } COMPUTING; 00073 00074 typedef struct { 00075 char colour [32]; 00076 char description [64]; 00077 float size_min; 00078 float size_max; 00079 float size_mid; 00080 float size_rad; 00081 } EXPTL_CRYSTAL; 00082 00083 typedef struct { 00084 float ambient_temp; 00085 float ambient_pressure; 00086 } DIFFRN; 00087 00088 typedef struct { 00089 char detector [32]; 00090 char collimation [32]; 00091 char monochromator [32]; 00092 char type [32]; 00093 } DIFFRN_RADIATION; 00094 00095 typedef struct { 00096 char id [16]; 00097 float polarisn_norm; 00098 float polarisn_ratio; 00099 float wavelength; 00100 float wavelength_wt; 00101 } DIFFRN_RADIATION_WAVELENGTH; 00102 00103 typedef struct { 00104 char source [32]; 00105 char type [32]; 00106 float current; 00107 float power; 00108 float voltage; 00109 } DIFFRN_SOURCE; 00110 00111 00112 /* 00113 * CBF/imgCIF specific items 00114 */ 00115 00116 typedef struct { 00117 char compression_type [32]; 00118 char encoding_type [32]; 00119 char byte_order [16]; 00120 } ARRAY_STRUCTURE; 00121 00122 typedef struct { 00123 int dimension; 00124 int index; 00125 int precedence; 00126 char direction [16]; 00127 } ARRAY_STRUCTURE_LIST; 00128 00129 typedef struct { 00130 int index [ 2]; 00131 float pixelsize [ 2]; 00132 } ARRAY_ELEMENT_SIZE; 00133 00134 typedef struct { 00135 float gain; 00136 char linearity [20]; 00137 float offset; 00138 float scaling; 00139 float overload; 00140 float undefined_value; 00141 } ARRAY_INTENSITIES; 00142 00143 typedef struct { 00144 char id [32]; 00145 char type [32]; 00146 char equipment [32]; 00147 char depends_on [32]; 00148 float vector [ 3]; 00149 float offset [ 3]; 00150 } AXIS; 00151 00152 typedef struct { 00153 char detector [32]; 00154 char type [32]; 00155 char details [64]; 00156 int number_of_axes; 00157 float deadtime; 00158 } DIFFRN_DETECTOR; 00159 00160 typedef struct { 00161 float center_x; 00162 float center_y; 00163 } DIFFRN_DETECTOR_ELEMENT; 00164 00165 typedef struct { 00166 char details [128]; 00167 char device [32]; 00168 char device_type [32]; 00169 char method [32]; 00170 int number_of_axes; 00171 float sample_detector_distance; 00172 } DIFFRN_MEASUREMENT; 00173 00174 typedef struct { 00175 int frames; 00176 char frame_id_start [64]; 00177 char frame_id_end [64]; 00178 float integration_time; 00179 } DIFFRN_SCAN; 00180 00181 typedef struct { 00182 char axis_id [32]; 00183 float angle_start; 00184 float angle_range; 00185 float angle_increment; 00186 float displacement_start; 00187 float displacement_range; 00188 float displacement_increment; 00189 } DIFFRN_SCAN_AXIS; 00190 00191 typedef struct { 00192 float integration_time; 00193 int frame_number; 00194 } DIFFRN_SCAN_FRAME; 00195 00196 typedef struct { 00197 char axis_id [32]; 00198 float angle; 00199 float displacement; 00200 } DIFFRN_SCAN_FRAME_AXIS; 00201 00202 /* marresearch MARIP category */ 00203 typedef struct { 00204 char id [16]; 00205 char detector_id [32]; 00206 } MARIP; 00207 00208 typedef struct { 00209 int gap [8]; 00210 } MARIP_GAPS; 00211 00212 typedef struct { 00213 int channel_a; 00214 int channel_b; 00215 int add_channel_a; 00216 int add_channel_b; 00217 int oversampling; 00218 float multiplier; 00219 float gain; 00220 } MARIP_ADC; 00221 00222 typedef struct { 00223 int scanmode; 00224 int number_of_pixels; 00225 int number_of_pixels_larger_16_bit; 00226 float pixel_height; 00227 float pixel_length; 00228 float radial_offset; 00229 float tangential_offset; 00230 } MARIP_SCAN; 00231 00232 typedef struct { 00233 char type [16]; 00234 float time; 00235 float dose; 00236 } MARIP_EXPOSURE; 00237 00238 typedef struct { 00239 char axis_id [32]; 00240 float angle_start; 00241 float angle_end; 00242 float angle_increment; 00243 int oscillations; 00244 float displacement; 00245 } MARIP_AXIS; 00246 00247 typedef struct { 00248 float start; 00249 float end; 00250 float min; 00251 float max; 00252 float avg; 00253 float esd; 00254 int measurements; 00255 } MARIP_EXPOSURE_DOSE; 00256 00257 typedef struct { 00258 float intensity_avg; 00259 float intensity_esd; 00260 int intensity_min; 00261 int intensity_max; 00262 int histogram_start; 00263 int histogram_end; 00264 int histogram_max; 00265 } MARIP_DATA; 00266 00267 typedef struct { 00268 00269 char entry_id [32]; 00270 char array_id [32]; 00271 char crystal_id [32]; 00272 char diffrn_id [32]; 00273 char detector_id [32]; 00274 char scan_id [32]; 00275 char element_id [32]; 00276 char data_id [32]; 00277 char mar_id [32]; 00278 char frame_id [64]; 00279 int binary_id; 00280 00281 /* Category */ /* Element */ 00282 AUDIT audit; 00283 CELL cell; 00284 CHEMICAL chemical; 00285 COMPUTING computing; 00286 DIFFRN diffrn; 00287 DIFFRN_RADIATION diffrn_radiation; 00288 DIFFRN_RADIATION_WAVELENGTH diffrn_radiation_wavelength; 00289 DIFFRN_SOURCE diffrn_source; 00290 EXPTL_CRYSTAL exptl_crystal; 00291 00292 ARRAY_STRUCTURE array_structure; 00293 ARRAY_STRUCTURE_LIST array_structure_list[2]; 00294 ARRAY_ELEMENT_SIZE array_element_size; 00295 ARRAY_INTENSITIES array_intensities; 00296 AXIS axis [N_SCAN_FRAME_AXES]; 00297 DIFFRN_DETECTOR diffrn_detector; 00298 DIFFRN_DETECTOR_ELEMENT diffrn_detector_element; 00299 DIFFRN_MEASUREMENT diffrn_measurement; 00300 DIFFRN_SCAN diffrn_scan; 00301 DIFFRN_SCAN_AXIS diffrn_scan_axis [N_SCAN_AXES]; 00302 DIFFRN_SCAN_FRAME diffrn_scan_frame; 00303 DIFFRN_SCAN_FRAME_AXIS diffrn_scan_frame_axis [N_SCAN_FRAME_AXES]; 00304 00305 MARIP diffrn_detector_mar; 00306 MARIP_ADC diffrn_detector_mar_adc; 00307 MARIP_GAPS diffrn_detector_mar_gaps; 00308 MARIP_DATA diffrn_detector_mar_data; 00309 MARIP_SCAN diffrn_detector_mar_scan; 00310 MARIP_AXIS diffrn_detector_mar_axis[N_SCAN_AXES+1]; 00311 MARIP_EXPOSURE diffrn_detector_mar_exposure; 00312 MARIP_EXPOSURE_DOSE diffrn_detector_mar_exposure_dose; 00313 } CIF_HEADER;
1.7.3