#include #include #include #include #include "structure.h" #include "util.h" #include "harv.h" #define IN -99998 extern REFLNS_SF reflns_sf; extern PDBX_CRYSTAL_ALIGNMENT pdbx_crystal_alignment; extern EXPTL_CRYSTAL exptl_crystal; extern REFINE refine; extern PDBX_REFINE pdbx_refine; extern REFINE_LS_SHELL refine_ls_shell; extern REFLNS_SHELL reflns_shell ; extern REFLNS reflns ; extern CELL cell ; extern SYMMETRY symmetry; extern COMPUTING computing; extern PDBX_PHASING_DM pdbx_phasing_dm; extern PDBX_PHASING_DM_SHELL pdbx_phasing_dm_shell; extern PDBX_PHASING_MR pdbx_phasing_MR; extern PHASING_MAD phasing_mad; extern PHASING_MIR_SHELL phasing_mir_shell; void write_cell_symmetry(FILE *fout); void write_reflns_shell(FILE *fout); void write_reflns(FILE *fout); void write_exptl_crystal(FILE *fout); void write_index(FILE *fout); void write_refine(FILE *fout); void write_refine_ls_shell(FILE *fout); void write_computing(FILE *fout); void write_dm(FILE *fout); void write_mr(FILE *fout); void write_mad(FILE *fout); void write_mmCIF(FILE *fout, int argc, char **argv) { int i, index=0, scl=0, dm=0, mr=0; for(i=1; i0) write_index(fout); write_exptl_crystal(fout); write_refine(fout); write_refine_ls_shell(fout); write_computing(fout); if(dm>0)write_dm(fout); write_mad(fout); if(mr>0) write_mr(fout); } void write_mr(FILE *fout) { fprintf(fout,"\n## Category = pdbx_phasing_MR\n"); fprintf(fout,"\nloop_\n"); fprintf(fout, "_pdbx_phasing_MR.entry_id\n"); fprintf(fout, "_pdbx_phasing_MR.method_rotation\n"); fprintf(fout, "_pdbx_phasing_MR.method_translation\n"); fprintf(fout, "_pdbx_phasing_MR.model_details\n"); fprintf(fout, "_pdbx_phasing_MR.R_factor\n"); fprintf(fout, "_pdbx_phasing_MR.R_rigid_body\n"); fprintf(fout, "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc\n"); fprintf(fout, "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic\n"); fprintf(fout, "_pdbx_phasing_MR.d_res_high_rotation\n"); fprintf(fout, "_pdbx_phasing_MR.d_res_low_rotation\n"); fprintf(fout, "_pdbx_phasing_MR.d_res_high_translation\n"); fprintf(fout, "_pdbx_phasing_MR.d_res_low_translation\n"); fprintf(fout, "_pdbx_phasing_MR.d_res_high_fit\n"); fprintf(fout, "_pdbx_phasing_MR.d_res_low_fit\n"); fprintf(fout, "_pdbx_phasing_MR.packing\n"); fprintf(fout, "_pdbx_phasing_MR.reflns_percent_rotation\n"); fprintf(fout, "_pdbx_phasing_MR.reflns_percent_translation\n"); fprintf(fout, "_pdbx_phasing_MR.sigma_F_rotation\n"); fprintf(fout, "_pdbx_phasing_MR.sigma_F_translation\n"); fprintf(fout, "_pdbx_phasing_MR.sigma_I_rotation\n"); fprintf(fout, "_pdbx_phasing_MR.sigma_I_translation\n"); fprintf(fout, "_pdbx_phasing_MR.angle_alpha\n"); fprintf(fout, "_pdbx_phasing_MR.angle_beta\n"); fprintf(fout, "_pdbx_phasing_MR.angle_gamma\n"); fprintf(fout, "_pdbx_phasing_MR.Cartn_x\n"); fprintf(fout, "_pdbx_phasing_MR.Cartn_y\n"); fprintf(fout, "_pdbx_phasing_MR.Cartn_z\n"); fprintf(fout, "_pdbx_phasing_MR.fract_x\n"); fprintf(fout, "_pdbx_phasing_MR.fract_y\n"); fprintf(fout, "_pdbx_phasing_MR.fract_z\n"); fprintf(fout," \"%s\" ",DATA_BLOCK); (pdbx_phasing_MR.method_rotation[0]!='?') ? fprintf(fout," \"%s\" ",pdbx_phasing_MR.method_rotation) : fprintf(fout," ? "); (pdbx_phasing_MR.method_translation[0]!='?') ? fprintf(fout," \"%s\" ",pdbx_phasing_MR.method_translation) : fprintf(fout," ? "); (pdbx_phasing_MR.model_details[0]!='?') ? fprintf(fout," \"%s\" ",pdbx_phasing_MR.model_details) : fprintf(fout," ? "); (pdbx_phasing_MR.R_factor >INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.R_factor) : fprintf(fout," ? "); (pdbx_phasing_MR.R_rigid_body>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.R_rigid_body) : fprintf(fout," ? "); (pdbx_phasing_MR.correlation_coeff_Fo_to_Fc>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.correlation_coeff_Fo_to_Fc) : fprintf(fout," ? "); (pdbx_phasing_MR.correlation_coeff_Io_to_Ic>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.correlation_coeff_Io_to_Ic) : fprintf(fout," ? "); (pdbx_phasing_MR.d_res_high_rotation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.d_res_high_rotation) : fprintf(fout," ? "); (pdbx_phasing_MR.d_res_low_rotation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.d_res_low_rotation) : fprintf(fout," ? "); (pdbx_phasing_MR.d_res_high_translation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.d_res_high_translation) : fprintf(fout," ? "); (pdbx_phasing_MR.d_res_low_translation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.d_res_low_translation) : fprintf(fout," ? "); (pdbx_phasing_MR.d_res_high_fit>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.d_res_high_fit) : fprintf(fout," ? "); (pdbx_phasing_MR.d_res_low_fit>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.d_res_low_fit) : fprintf(fout," ? "); (pdbx_phasing_MR.packing>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.packing) : fprintf(fout," ? "); (pdbx_phasing_MR.reflns_percent_rotation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.reflns_percent_rotation) : fprintf(fout," ? "); (pdbx_phasing_MR.reflns_percent_translation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.reflns_percent_translation) : fprintf(fout," ? "); (pdbx_phasing_MR.sigma_F_rotation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.sigma_F_rotation) : fprintf(fout," ? "); (pdbx_phasing_MR.sigma_F_translation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.sigma_F_translation) : fprintf(fout," ? "); (pdbx_phasing_MR.sigma_I_rotation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.sigma_I_rotation) : fprintf(fout," ? "); (pdbx_phasing_MR.sigma_I_translation>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.sigma_I_translation) : fprintf(fout," ? "); (pdbx_phasing_MR.angle_alpha>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.angle_alpha) : fprintf(fout," ? "); (pdbx_phasing_MR.angle_beta>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.angle_beta) : fprintf(fout," ? "); (pdbx_phasing_MR.angle_gamma>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.angle_gamma) : fprintf(fout," ? "); (pdbx_phasing_MR.Cartn_x>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.Cartn_x) : fprintf(fout," ? "); (pdbx_phasing_MR.Cartn_y>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.Cartn_y) : fprintf(fout," ? "); (pdbx_phasing_MR.Cartn_z>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.Cartn_z) : fprintf(fout," ? "); (pdbx_phasing_MR.fract_x>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.fract_x) : fprintf(fout," ? "); (pdbx_phasing_MR.fract_y>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.fract_y) : fprintf(fout," ? "); (pdbx_phasing_MR.fract_z>INI) ? fprintf(fout," %.3f ",pdbx_phasing_MR.fract_z) : fprintf(fout," ? "); fprintf(fout, "\n"); } void write_dm(FILE *fout) { int i; fprintf(fout,"_pdbx_phasing_dm.entry_id \"%s\"\n", DATA_BLOCK); if(pdbx_phasing_dm.mask_type[0] != '?') fprintf(fout,"_pdbx_phasing_dm.mask_type \"%s\"\n", pdbx_phasing_dm.mask_type); if(pdbx_phasing_dm.method[0] != '?') fprintf(fout,"_pdbx_phasing_dm.method \"%s\"\n", pdbx_phasing_dm.method); if(pdbx_phasing_dm.delta_phi_final>INI) fprintf(fout,"_pdbx_phasing_dm.delta_phi_final %.3f\n", pdbx_phasing_dm.delta_phi_final); if(pdbx_phasing_dm.delta_phi_initial>INI) fprintf(fout,"_pdbx_phasing_dm.delta_phi_initial %.3f\n", pdbx_phasing_dm.delta_phi_initial); if(pdbx_phasing_dm.fom_acentric>INI) fprintf(fout,"_pdbx_phasing_dm.fom_acentric %.3f\n", pdbx_phasing_dm.fom_acentric); if(pdbx_phasing_dm.fom_centric>INI) fprintf(fout,"_pdbx_phasing_dm.fom_centric %.3f\n", pdbx_phasing_dm.fom_centric); if(pdbx_phasing_dm.fom>INI) fprintf(fout,"_pdbx_phasing_dm.fom %.3f\n", pdbx_phasing_dm.fom); if(pdbx_phasing_dm.reflns_acentric>INI) fprintf(fout,"_pdbx_phasing_dm.reflns_acentric %d\n", pdbx_phasing_dm.reflns_acentric); if(pdbx_phasing_dm.reflns_centric>INI) fprintf(fout,"_pdbx_phasing_dm.reflns_centric %d\n", pdbx_phasing_dm.reflns_centric); if(pdbx_phasing_dm.reflns>INI) fprintf(fout,"_pdbx_phasing_dm.reflns %d\n", pdbx_phasing_dm.reflns); if(pdbx_phasing_dm.mask_radius>INI) fprintf(fout,"_pdbx_phasing_dm.mask_radius %.3f\n", pdbx_phasing_dm.mask_radius); if(pdbx_phasing_dm.d_res_high>INI) fprintf(fout,"_pdbx_phasing_dm.d_res_high %.3f\n", pdbx_phasing_dm.d_res_high); if(pdbx_phasing_dm.d_res_low>INI) fprintf(fout,"_pdbx_phasing_dm.d_res_low %.3f\n", pdbx_phasing_dm.d_res_low); if(pdbx_phasing_dm.protein_percent_sol>INI) fprintf(fout,"_pdbx_phasing_dm.protein_percent_sol %.3f\n", pdbx_phasing_dm.protein_percent_sol); if(pdbx_phasing_dm.protein_min_density>INI) fprintf(fout,"_pdbx_phasing_dm.protein_min_density %.3f\n", pdbx_phasing_dm.protein_min_density); if(pdbx_phasing_dm.protein_max_density>INI) fprintf(fout,"_pdbx_phasing_dm.protein_max_density %.3f\n", pdbx_phasing_dm.protein_max_density); if(pdbx_phasing_dm.protein_mean_density>INI) fprintf(fout,"_pdbx_phasing_dm.protein_mean_density %.3f\n", pdbx_phasing_dm.protein_mean_density); if(pdbx_phasing_dm.protein_mean_density_esd>INI) fprintf(fout,"_pdbx_phasing_dm.protein_mean_density_esd %.3f\n", pdbx_phasing_dm.protein_mean_density_esd); if(pdbx_phasing_dm.solvent_percent_sol>INI) fprintf(fout,"_pdbx_phasing_dm.solvent_percent_sol %.3f\n", pdbx_phasing_dm.solvent_percent_sol); if(pdbx_phasing_dm.solvent_min_density>INI) fprintf(fout,"_pdbx_phasing_dm.solvent_min_density %.3f\n", pdbx_phasing_dm.solvent_min_density); if(pdbx_phasing_dm.solvent_max_density>INI) fprintf(fout,"_pdbx_phasing_dm.solvent_max_density %.3f\n", pdbx_phasing_dm.solvent_max_density); if(pdbx_phasing_dm.solvent_mean_density>INI) fprintf(fout,"_pdbx_phasing_dm.solvent_mean_density %.3f\n", pdbx_phasing_dm.solvent_mean_density); if(pdbx_phasing_dm.solvent_mean_density_esd>INI) fprintf(fout,"_pdbx_phasing_dm.solvent_mean_density_esd %.3f\n", pdbx_phasing_dm.solvent_mean_density_esd); if(pdbx_phasing_dm.prior_map_CC_acentric>INI) fprintf(fout,"_pdbx_phasing_dm.prior_map_CC_acentric %.3f\n", pdbx_phasing_dm.prior_map_CC_acentric); if(pdbx_phasing_dm.prior_map_CC_centric>INI) fprintf(fout,"_pdbx_phasing_dm.prior_map_CC_centric %.3f\n", pdbx_phasing_dm.prior_map_CC_centric); if(pdbx_phasing_dm.prior_map_CC>INI) fprintf(fout,"_pdbx_phasing_dm.prior_map_CC %.3f\n", pdbx_phasing_dm.prior_map_CC); if(pdbx_phasing_dm_shell.number_bin>=1){ fprintf(fout,"\n\n##### Density modification #####\n"); fprintf(fout,"loop_\n"); fprintf(fout,"_pdbx_phasing_dm_shell.d_res_high\n"); fprintf(fout,"_pdbx_phasing_dm_shell.d_res_low\n"); fprintf(fout,"_pdbx_phasing_dm_shell.delta_phi_final\n"); fprintf(fout,"_pdbx_phasing_dm_shell.delta_phi_initial\n"); fprintf(fout,"_pdbx_phasing_dm_shell.fom_acentric\n"); fprintf(fout,"_pdbx_phasing_dm_shell.fom_centric\n"); fprintf(fout,"_pdbx_phasing_dm_shell.fom\n"); fprintf(fout,"_pdbx_phasing_dm_shell.reflns_acentric\n"); fprintf(fout,"_pdbx_phasing_dm_shell.reflns_centric\n"); fprintf(fout,"_pdbx_phasing_dm_shell.reflns\n"); fprintf(fout,"_pdbx_phasing_dm_shell.prior_map_CC_acentric\n"); fprintf(fout,"_pdbx_phasing_dm_shell.prior_map_CC_centric\n"); fprintf(fout,"_pdbx_phasing_dm_shell.prior_map_CC\n"); for(i=0; i0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.d_res_high[i]) : fprintf(fout," ?\n"); (pdbx_phasing_dm_shell.d_res_low[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.d_res_low[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.delta_phi_final[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.delta_phi_final[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.delta_phi_initial[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.delta_phi_initial[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.fom_acentric[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.fom_acentric[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.fom_centric[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.fom_centric[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.fom[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.fom[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.reflns_acentric[i]>0)? fprintf(fout," %d ", pdbx_phasing_dm_shell.reflns_acentric[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.reflns_centric[i]>0)? fprintf(fout," %d ", pdbx_phasing_dm_shell.reflns_centric[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.reflns[i]>0)? fprintf(fout," %d ", pdbx_phasing_dm_shell.reflns[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.prior_map_CC_acentric[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.prior_map_CC_acentric[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.prior_map_CC_centric[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.prior_map_CC_centric[i]) : fprintf(fout," ? "); (pdbx_phasing_dm_shell.prior_map_CC[i]>0)? fprintf(fout," %.3f ", pdbx_phasing_dm_shell.prior_map_CC[i]) : fprintf(fout," ? "); fprintf(fout,"\n"); } } } void write_mad(FILE *fout) { //_phasing_mad if(phasing_mad.pdbx_d_res_high) fprintf(fout, "_phasing_mad.pdbx_d_res_high '%.2f'\n", phasing_mad.pdbx_d_res_high); if(phasing_mad.pdbx_d_res_low) fprintf(fout, "_phasing_mad.pdbx_d_res_low '%.2f'\n", phasing_mad.pdbx_d_res_low); } void write_cell_symmetry(FILE *fout) { //cell if(cell.length_a>0) { fprintf(fout,"#\n"); fprintf(fout,"_cell.length_a "); (cell.length_a>0) ? fprintf(fout," %8.3f\n", cell.length_a) : fprintf(fout,"?\n"); fprintf(fout,"_cell.length_b "); (cell.length_b>0) ? fprintf(fout," %8.3f\n", cell.length_b) : fprintf(fout,"?\n"); fprintf(fout,"_cell.length_c "); (cell.length_c>0) ? fprintf(fout," %8.3f\n", cell.length_c) : fprintf(fout,"?\n"); fprintf(fout,"_cell.angle_alpha "); (cell.angle_alpha>0) ? fprintf(fout," %8.3f\n", cell.angle_alpha ) : fprintf(fout,"?\n"); fprintf(fout,"_cell.angle_beta "); (cell.angle_beta>0) ? fprintf(fout," %8.3f\n", cell.angle_beta ) : fprintf(fout,"?\n"); fprintf(fout,"_cell.angle_gamma "); (cell.angle_gamma >0) ? fprintf(fout," %8.3f\n", cell.angle_gamma ) : fprintf(fout,"?\n"); } // symmetry if(symmetry.Int_Tables_number>0 || strlen(symmetry.space_group_name_H_M)>1){ fprintf(fout,"#\n"); fprintf(fout,"_symmetry.Int_Tables_number "); (symmetry.Int_Tables_number>0) ? fprintf(fout," %d\n", symmetry.Int_Tables_number) : fprintf(fout,"?\n"); fprintf(fout,"_symmetry.space_group_name_H-M "); fprintf(fout," '%s' \n", symmetry.space_group_name_H_M); } } void write_computing(FILE *fout) { fprintf(fout,"_computing.entry_id \"%s\" \n", DATA_BLOCK); fprintf(fout,"_computing.structure_refinement \"%s\" \n", computing.structure_refinement); fprintf(fout,"_computing.structure_solution \"%s\" \n", computing.structure_solution); fprintf(fout,"_computing.pdbx_density_modification \"%s\" \n", computing.pdbx_density_modification); fprintf(fout,"_computing.data_reduction \"%s\" \n", computing.data_reduction); fprintf(fout,"_computing.data_collection \"%s\" \n", computing.data_collection); fprintf(fout,"_computing.cell_refinement \"%s\" \n", computing.cell_refinement); } void write_index(FILE *fout) { const char *items[19] = { "crystal_id", "xbeam", "xbeam_esd", "ybeam", "ybeam_esd", "crysx_spindle", "crysx_spindle_esd", "crysy_vertical", "crysy_vertical_esd", "crysz_beam", "crysz_beam_esd", "crystal_to_detector_distance", "crystal_to_detector_distance_esd", "crossfire_y", "crossfire_y_esd", "crossfire_x", "crossfire_x_esd", "crossfire_xy", "crossfire_xy_esd" }; print_mmcif_head(fout,"_pdbx_crystal_alignment", items, 19); (pdbx_crystal_alignment.crystal_id>IN) ?fprintf(fout," %d ",pdbx_crystal_alignment.crystal_id): fprintf(fout," 1 "); (pdbx_crystal_alignment.xbeam>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.xbeam): fprintf(fout," ? "); (pdbx_crystal_alignment.xbeam_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.xbeam_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.ybeam>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.ybeam): fprintf(fout," ? "); (pdbx_crystal_alignment.ybeam_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.ybeam_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.crysx_spindle>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crysx_spindle): fprintf(fout," ? "); (pdbx_crystal_alignment.crysx_spindle_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crysx_spindle_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.crysy_vertical>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crysy_vertical): fprintf(fout," ? "); (pdbx_crystal_alignment.crysy_vertical_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crysy_vertical_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.crysz_beam>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crysz_beam): fprintf(fout," ? "); (pdbx_crystal_alignment.crysz_beam_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crysz_beam_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.crystal_to_detector_distance>IN) ? fprintf(fout," %.3f ",pdbx_crystal_alignment.crystal_to_detector_distance): fprintf(fout," ? "); (pdbx_crystal_alignment.crystal_to_detector_distance_esd>IN) ? fprintf(fout," %.3f ",pdbx_crystal_alignment.crystal_to_detector_distance_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.crossfire_y>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crossfire_y): fprintf(fout," ? "); (pdbx_crystal_alignment.crossfire_y_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crossfire_y_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.crossfire_x>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crossfire_x): fprintf(fout," ? "); (pdbx_crystal_alignment.crossfire_x_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crossfire_x_esd): fprintf(fout," ? "); (pdbx_crystal_alignment.crossfire_xy>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crossfire_xy): fprintf(fout," ? "); (pdbx_crystal_alignment.crossfire_xy_esd>IN) ?fprintf(fout," %.3f ",pdbx_crystal_alignment.crossfire_xy_esd): fprintf(fout," ? "); fprintf(fout,"\n"); }; void write_exptl_crystal(FILE *fout) { const char *items[12] = { "id", "pdbx_mosaicity", "pdbx_mosaicity_esd", "density_Matthews", "density_diffrn", "density_meas", "density_meas_temp", "density_percent_sol", "size_max", "size_mid", "size_min", "size_rad" }; print_mmcif_head(fout,"_exptl_crystal", items, 12); (exptl_crystal.id>INI)? fprintf(fout," %d ",exptl_crystal.id):fprintf(fout," 1 "); (exptl_crystal.pdbx_mosaicity>INI)? fprintf(fout," %.3f ",exptl_crystal.pdbx_mosaicity):fprintf(fout," ? "); (exptl_crystal.pdbx_mosaicity_esd>INI)? fprintf(fout," %.3f ",exptl_crystal.pdbx_mosaicity_esd):fprintf(fout," ? "); (exptl_crystal.density_Matthews>INI)? fprintf(fout," %.3f ",exptl_crystal.density_Matthews):fprintf(fout," ? "); (exptl_crystal.density_diffrn>INI)? fprintf(fout," %.3f ",exptl_crystal.density_diffrn):fprintf(fout," ? "); (exptl_crystal.density_meas>INI)? fprintf(fout," %.3f ",exptl_crystal.density_meas):fprintf(fout," ? "); (exptl_crystal.density_meas_temp>INI)? fprintf(fout," %.3f ",exptl_crystal.density_meas_temp):fprintf(fout," ? "); (exptl_crystal.density_percent_sol>INI)? fprintf(fout," %.3f ",exptl_crystal.density_percent_sol):fprintf(fout," ? "); (exptl_crystal.size_max)>INI? fprintf(fout," %.3f ",exptl_crystal.size_max):fprintf(fout," ? "); (exptl_crystal.size_mid>INI)? fprintf(fout," %.3f ",exptl_crystal.size_mid):fprintf(fout," ? "); (exptl_crystal.size_min>INI)? fprintf(fout," %.3f ",exptl_crystal.size_min):fprintf(fout," ? "); (exptl_crystal.size_rad>INI)? fprintf(fout," %.3f ",exptl_crystal.size_rad):fprintf(fout," ? "); fprintf(fout,"\n"); }; void write_refine(FILE *fout) { fprintf(fout,"#\n"); if(refine.ls_d_res_high >-9998) fprintf(fout,"_refine.ls_d_res_high %.3f\n", refine.ls_d_res_high); if(refine.ls_d_res_low >-9998) fprintf(fout,"_refine.ls_d_res_low %.3f\n", refine.ls_d_res_low); if(refine.pdbx_ls_sigma_F >-9998) fprintf(fout,"_refine.pdbx_ls_sigma_F '%.2f'\n", refine.pdbx_ls_sigma_F); if(refine.pdbx_data_cutoff_high_absF >-9998) fprintf(fout,"_refine.pdbx_data_cutoff_high_absF %.3f\n", refine.pdbx_data_cutoff_high_absF); if(refine.pdbx_data_cutoff_low_absF >-9998) fprintf(fout,"_refine.pdbx_data_cutoff_low_absF %.3f\n", refine.pdbx_data_cutoff_low_absF); if(refine.ls_percent_reflns_obs >-9998) fprintf(fout,"_refine.ls_percent_reflns_obs %.3f\n", refine.ls_percent_reflns_obs); if(refine.ls_number_reflns_obs >-9998) fprintf(fout,"_refine.ls_number_reflns_obs %d\n", refine.ls_number_reflns_obs); if(refine.ls_number_reflns_all >-9998) fprintf(fout,"_refine.ls_number_reflns_all %d\n", refine.ls_number_reflns_all); if(refine.pdbx_ls_cross_valid_method[0] != '?') fprintf(fout,"_refine.pdbx_ls_cross_valid_method \n;%s\n; \n", refine.pdbx_ls_cross_valid_method); if(refine.pdbx_R_Free_selection_details[0] !='?') fprintf(fout,"_refine.pdbx_R_Free_selection_details \n;%s\n; \n", refine.pdbx_R_Free_selection_details); if(refine.details[0] !='?') fprintf(fout,"_refine.details \n;%s\n;\n", refine.details); if(refine.ls_R_factor_all >-9998) fprintf(fout,"_refine.ls_R_factor_all %.3f\n", refine.ls_R_factor_all); if(refine.ls_R_factor_R_work >-9998) fprintf(fout,"_refine.ls_R_factor_R_work %.3f\n", refine.ls_R_factor_R_work); if(refine.ls_R_factor_R_free >-9998) fprintf(fout,"_refine.ls_R_factor_R_free %.3f\n", refine.ls_R_factor_R_free); if(refine.ls_percent_reflns_R_free >-9998) fprintf(fout,"_refine.ls_percent_reflns_R_free %.3f\n", refine.ls_percent_reflns_R_free); if(refine.ls_number_reflns_R_free >-9998) fprintf(fout,"_refine.ls_number_reflns_R_free %d\n", refine.ls_number_reflns_R_free); if(refine.ls_number_reflns_R_work >0) fprintf(fout,"_refine.ls_number_reflns_R_work %d\n", refine.ls_number_reflns_R_work); if(refine.ls_R_factor_R_free_error >-9998) fprintf(fout,"_refine.ls_R_factor_R_free_error %.3f\n", refine.ls_R_factor_R_free_error); if(refine.B_iso_mean >-9998) fprintf(fout,"_refine.B_iso_mean %.3f\n", refine.B_iso_mean); if(refine.solvent_model_param_bsol >-9998) fprintf(fout,"_refine.solvent_model_param_bsol %.3f\n", refine.solvent_model_param_bsol); if(refine.solvent_model_param_ksol >-9998) fprintf(fout,"_refine.solvent_model_param_ksol %.3f\n", refine.solvent_model_param_ksol); if(refine.pdbx_isotropic_thermal_model[0] != '?' ) fprintf(fout,"_refine.pdbx_isotropic_thermal_model \n;%s\n;\n", refine.pdbx_isotropic_thermal_model); if(refine.aniso_B11 >-9998) fprintf(fout,"_refine.aniso_B[1][1] %.3f\n", refine.aniso_B11); if(refine.aniso_B22 >-9998) fprintf(fout,"_refine.aniso_B[2][2] %.3f\n", refine.aniso_B22); if(refine.aniso_B33 >-9998) fprintf(fout,"_refine.aniso_B[3][3] %.3f\n", refine.aniso_B33); if(refine.aniso_B12 >-9998) fprintf(fout,"_refine.aniso_B[1][2] %.3f\n", refine.aniso_B12); if(refine.aniso_B13 >-9998) fprintf(fout,"_refine.aniso_B[1][3] %.3f\n", refine.aniso_B13); if(refine.aniso_B23 >-9998) fprintf(fout,"_refine.aniso_B[2][3] %.3f\n", refine.aniso_B23); if(refine.correlation_coeff_Fo_to_Fc >-9998) fprintf(fout,"_refine.correlation_coeff_Fo_to_Fc %.3f\n", refine.correlation_coeff_Fo_to_Fc); if(refine.correlation_coeff_Fo_to_Fc_free >-9998) fprintf(fout,"_refine.correlation_coeff_Fo_to_Fc_free %.3f\n", refine.correlation_coeff_Fo_to_Fc_free); if(refine.overall_SU_R_Cruickshank_DPI >-9998) fprintf(fout,"_refine.overall_SU_R_Cruickshank_DPI %.3f\n", refine.overall_SU_R_Cruickshank_DPI); if(refine.pdbx_overall_ESU_R >-9998) fprintf(fout,"_refine.pdbx_overall_ESU_R %.3f\n", refine.pdbx_overall_ESU_R); if(refine.pdbx_overall_ESU_R_Free>-9998) fprintf(fout,"_refine.pdbx_overall_ESU_R_Free %.3f\n", refine.pdbx_overall_ESU_R_Free); if(refine.overall_SU_ML >-9998) fprintf(fout,"_refine.overall_SU_ML %.3f\n", refine.overall_SU_ML); if(refine.overall_SU_B >-9998) fprintf(fout,"_refine.overall_SU_B %.3f\n", refine.overall_SU_B); if(refine.solvent_model_details[0] !='?') fprintf(fout,"_refine.solvent_model_details \n;%s\n;\n", refine.solvent_model_details); if(refine.pdbx_solvent_vdw_probe_radii >-9998) fprintf(fout,"_refine.pdbx_solvent_vdw_probe_radii %.3f\n", refine.pdbx_solvent_vdw_probe_radii); if(refine.pdbx_solvent_ion_probe_radii >-9998) fprintf(fout,"_refine.pdbx_solvent_ion_probe_radii %.3f\n", refine.pdbx_solvent_ion_probe_radii); if(refine.pdbx_solvent_shrinkage_radii >-9998) fprintf(fout,"_refine.pdbx_solvent_shrinkage_radii %.3f\n", refine.pdbx_solvent_shrinkage_radii); if(refine.ls_number_parameters >-9998) fprintf(fout,"_refine.ls_number_parameters %d\n", refine.ls_number_parameters); if(refine.ls_number_restraints >-9998) fprintf(fout,"_refine.ls_number_restraints %d\n", refine.ls_number_restraints); if(refine.pdbx_starting_model[0] !='?') fprintf(fout,"_refine.pdbx_starting_mode \n;%s\n;\n", refine.pdbx_starting_model); if(refine.pdbx_method_to_determine_struct[0] !='?') fprintf(fout,"_refine.pdbx_method_to_determine_struct \n;%s\n;\n", refine.pdbx_method_to_determine_struct ); if(refine.pdbx_stereochemistry_target_values [0] !='?') fprintf(fout,"_refine.pdbx_stereochemistry_target_values \n;%s\n;\n", refine.pdbx_stereochemistry_target_values ); if(refine.pdbx_stereochem_target_val_spec_case[0] !='?') fprintf(fout,"_refine.pdbx_stereochem_target_val_spec_case \n;%s\n;\n", refine.pdbx_stereochem_target_val_spec_case); fprintf(fout,"#\n"); //for pdbx_refine if(pdbx_refine.R_factor_all_4sig_cutoff >INI) fprintf(fout,"_pdbx_refine.R_factor_all_4sig_cutoff %.3f\n", pdbx_refine.R_factor_all_4sig_cutoff); if(pdbx_refine.R_factor_all_no_cutoff >INI) fprintf(fout,"_pdbx_refine.R_factor_all_no_cutoff %.3f\n", pdbx_refine.R_factor_all_no_cutoff); if(pdbx_refine.R_factor_obs_4sig_cutoff >INI) fprintf(fout,"_pdbx_refine.R_factor_obs_4sig_cutoff %.3f\n", pdbx_refine.R_factor_obs_4sig_cutoff); if(pdbx_refine.R_factor_obs_no_cutoff >INI) fprintf(fout,"_pdbx_refine.R_factor_obs_no_cutoff %.3f\n", pdbx_refine.R_factor_obs_no_cutoff); if(pdbx_refine.free_R_factor_4sig_cutoff >INI) fprintf(fout,"_pdbx_refine.free_R_factor_4sig_cutoff %.3f\n", pdbx_refine.free_R_factor_4sig_cutoff); if(pdbx_refine.free_R_factor_no_cutoff >INI) fprintf(fout,"_pdbx_refine.free_R_factor_no_cutoff %.3f\n", pdbx_refine.free_R_factor_no_cutoff); if(pdbx_refine.free_R_val_4sig_cutoff >INI) fprintf(fout,"_pdbx_refine.free_R_val_4sig_cutoff %.3f\n", pdbx_refine.free_R_val_4sig_cutoff); if(pdbx_refine.free_R_val_test_set_ct_4sig_cutoff >INI) fprintf(fout,"_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff %d\n", pdbx_refine.free_R_val_test_set_ct_4sig_cutoff); if(pdbx_refine.free_R_val_test_set_ct_no_cutoff >INI) fprintf(fout,"_pdbx_refine.free_R_val_test_set_ct_no_cutoff %d\n", pdbx_refine.free_R_val_test_set_ct_no_cutoff); if(pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff >INI) fprintf(fout,"_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff %.3f\n", pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff); if(pdbx_refine.free_R_val_test_set_size_perc_no_cutoff >INI) fprintf(fout,"_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff %.3f\n", pdbx_refine.free_R_val_test_set_size_perc_no_cutoff); if(pdbx_refine.number_reflns_obs_4sig_cutoff >INI) fprintf(fout,"_pdbx_refine.number_reflns_obs_4sig_cutoff %d\n", pdbx_refine.number_reflns_obs_4sig_cutoff); if(pdbx_refine.number_reflns_obs_no_cutoff >INI) fprintf(fout,"_pdbx_refine.number_reflns_obs_no_cutoff %d\n", pdbx_refine.number_reflns_obs_no_cutoff); } void write_refine_ls_shell(FILE *fout) { int m; if(refine_ls_shell.nbin<=0) return; fprintf(fout,"#\n"); fprintf(fout,"loop_\n"); fprintf(fout,"_refine_ls_shell.d_res_high\n"); fprintf(fout,"_refine_ls_shell.d_res_low\n"); fprintf(fout,"_refine_ls_shell.pdbx_total_number_of_bins_used\n"); fprintf(fout,"_refine_ls_shell.percent_reflns_obs\n"); fprintf(fout,"_refine_ls_shell.number_reflns_R_work\n"); fprintf(fout,"_refine_ls_shell.R_factor_R_work\n"); fprintf(fout,"_refine_ls_shell.R_factor_R_free\n"); fprintf(fout,"_refine_ls_shell.percent_reflns_R_free\n"); fprintf(fout,"_refine_ls_shell.number_reflns_R_free\n"); fprintf(fout,"_refine_ls_shell.R_factor_R_free_error\n"); for(m=0; m-9998) ? fprintf(fout,"%.3f ", refine_ls_shell.d_res_high[m]) : fprintf(fout,"? "); (refine_ls_shell.d_res_low[m] > 0) ? fprintf(fout,"%.3f ", refine_ls_shell.d_res_low[m]) : fprintf(fout,"? "); (refine_ls_shell.pdbx_total_number_of_bins_used[m] > 0) ? fprintf(fout,"%d ", refine_ls_shell.pdbx_total_number_of_bins_used[m]) : fprintf(fout,"? "); (refine_ls_shell.percent_reflns_obs[m] > 0) ? fprintf(fout,"%.3f ", refine_ls_shell.percent_reflns_obs[m]) : fprintf(fout,"? "); (refine_ls_shell.number_reflns_R_work[m] > 0) ? fprintf(fout,"%d ", refine_ls_shell.number_reflns_R_work[m]) : fprintf(fout,"? "); (refine_ls_shell.R_factor_R_work[m] > 0) ? fprintf(fout,"%.3f ", refine_ls_shell.R_factor_R_work[m]) : fprintf(fout,"? "); (refine_ls_shell.R_factor_R_free[m] > 0) ? fprintf(fout,"%.3f ", refine_ls_shell.R_factor_R_free[m]) : fprintf(fout,"? "); (refine_ls_shell.percent_reflns_R_free[m] > 0) ? fprintf(fout,"%.3f ", refine_ls_shell.percent_reflns_R_free[m]) : fprintf(fout,"? "); (refine_ls_shell.number_reflns_R_free[m] > 0) ? fprintf(fout,"%d ", refine_ls_shell.number_reflns_R_free[m]) : fprintf(fout,"? "); (refine_ls_shell.R_factor_R_free_error[m] > 0 ) ? fprintf(fout,"%.3f ", refine_ls_shell.R_factor_R_free_error[m]) : fprintf(fout,"? "); fprintf(fout,"\n"); } } void write_reflns_shell(FILE *fout) { int m; if(reflns_shell.nbin<=0) return; fprintf(fout, "\n# statistics from LOG files (_reflns.shells)\n"); fprintf(fout, "\nloop_\n"); fprintf(fout, "_reflns_shell.d_res_high\n"); fprintf(fout, "_reflns_shell.d_res_low\n"); fprintf(fout, "_reflns_shell.number_measured_all\n"); fprintf(fout, "_reflns_shell.number_measured_obs\n"); fprintf(fout, "_reflns_shell.number_possible\n"); fprintf(fout, "_reflns_shell.number_unique_all\n"); fprintf(fout, "_reflns_shell.number_unique_obs \n"); fprintf(fout, "_reflns_shell.pdbx_rejects\n"); fprintf(fout, "_reflns_shell.Rmerge_F_all\n"); fprintf(fout, "_reflns_shell.Rmerge_F_obs\n"); fprintf(fout, "_reflns_shell.Rmerge_I_all\n"); fprintf(fout, "_reflns_shell.Rmerge_I_obs\n"); fprintf(fout, "_reflns_shell.meanI_over_sigI_all\n"); fprintf(fout, "_reflns_shell.meanI_over_sigI_obs \n"); fprintf(fout, "_reflns_shell.pdbx_Rsym_value \n"); fprintf(fout, "_reflns_shell.pdbx_chi_squared\n"); fprintf(fout, "_reflns_shell.pdbx_redundancy\n"); fprintf(fout, "_reflns_shell.percent_possible_all\n"); fprintf(fout, "_reflns_shell.percent_possible_obs\n"); for(m=0; m0) ? fprintf(fout," %.2f ", reflns_shell.d_res_high[m]) : fprintf(fout," ? "); (reflns_shell.d_res_low[m]>0) ? fprintf(fout," %.2f ", reflns_shell.d_res_low[m]) : fprintf(fout," ? "); (reflns_shell.number_measured_all[m]>0) ? fprintf(fout," %d ", reflns_shell.number_measured_all[m]): fprintf(fout," ? "); (reflns_shell.number_measured_obs[m]>0) ? fprintf(fout," %d ", reflns_shell.number_measured_obs[m]): fprintf(fout," ? "); (reflns_shell.number_possible[m]>0) ? fprintf(fout," %d ",reflns_shell.number_possible[m]): fprintf(fout," ? "); (reflns_shell.number_unique_all[m]>0) ? fprintf(fout," %d ", reflns_shell.number_unique_all[m]): fprintf(fout," ? "); (reflns_shell.number_unique_obs[m]>0) ? fprintf(fout," %d ",reflns_shell.number_unique_obs[m]): fprintf(fout," ? "); (reflns_shell.pdbx_rejects[m]>0) ? fprintf(fout," %d ", reflns_shell.pdbx_rejects[m]): fprintf(fout," ? "); (reflns_shell.Rmerge_F_all[m]>0) ? fprintf(fout," %.3f ",reflns_shell.Rmerge_F_all[m]): fprintf(fout," ? "); (reflns_shell.Rmerge_F_obs[m]>0) ? fprintf(fout," %.3f ",reflns_shell.Rmerge_F_obs[m]): fprintf(fout," ? "); (reflns_shell.Rmerge_I_all[m]>0) ? fprintf(fout," %.3f ",reflns_shell.Rmerge_I_all[m]): fprintf(fout," ? "); (reflns_shell.Rmerge_I_obs[m]>0) ? fprintf(fout," %.3f ",reflns_shell.Rmerge_I_obs[m]): fprintf(fout," ? "); (reflns_shell.meanI_over_sigI_all[m]>0) ? fprintf(fout," %.2f ", reflns_shell.meanI_over_sigI_all[m]): fprintf(fout," ? "); (reflns_shell.meanI_over_sigI_obs[m]>0) ? fprintf(fout," %.2f ", reflns_shell.meanI_over_sigI_obs[m]): fprintf(fout," ? "); (reflns_shell.pdbx_Rsym_value[m]>0) ? fprintf(fout," %.3f \n",reflns_shell.pdbx_Rsym_value[m]):fprintf(fout," ? \n"); (reflns_shell.pdbx_chi_squared[m]>0) ? fprintf(fout," %.3f ", reflns_shell.pdbx_chi_squared[m]): fprintf(fout," ? "); (reflns_shell.pdbx_redundancy[m]>0) ? fprintf(fout," %.2f ", reflns_shell.pdbx_redundancy[m]): fprintf(fout," ? "); (reflns_shell.percent_possible_all[m]>0) ? fprintf(fout," %.2f ", reflns_shell.percent_possible_all[m]): fprintf(fout," ? "); (reflns_shell.percent_possible_obs[m]>0) ? fprintf(fout," %.2f ", reflns_shell.percent_possible_obs[m]): fprintf(fout," ? "); } } void write_reflns(FILE *fout) { fprintf(fout, "\n# statistics from LOG files (_reflns)\n"); if(reflns.R_free_details[0]!='?') fprintf(fout, "_reflns.R_free_details '%s' \n", reflns.R_free_details); if(reflns.details[0]!='?') fprintf(fout, "_reflns.details '%s' \n", reflns.details); if(reflns.entry_id[0]!='?') fprintf(fout, "_reflns.entry_id '%s' \n", reflns.entry_id); if(reflns.observed_criterion[0]!='?') fprintf(fout, "_reflns.observed_criterion '%s' \n", reflns.observed_criterion); if(reflns.B_iso_Wilson_estimate>0) fprintf(fout, "_reflns.B_iso_Wilson_estimate %.2f\n", reflns.B_iso_Wilson_estimate); if(reflns.Rmerge_F_all>0) fprintf(fout, "_reflns.Rmerge_F_all %.2f\n", reflns.Rmerge_F_all); if(reflns.Rmerge_F_obs>0) fprintf(fout, "_reflns.Rmerge_F_obs %.2f\n", reflns.Rmerge_F_obs); if(reflns.d_resolution_high>0) fprintf(fout, "_reflns.d_resolution_high %.2f\n", reflns.d_resolution_high); if(reflns.d_resolution_low>0) fprintf(fout, "_reflns.d_resolution_low %.2f\n", reflns.d_resolution_low); if(reflns.number_all>0) fprintf(fout, "_reflns.number_all %d \n", reflns.number_all); if(reflns.number_obs>0) fprintf(fout, "_reflns.number_obs %d\n", reflns.number_obs); if(reflns.pdbx_Rmerge_I_obs>0) fprintf(fout, "_reflns.pdbx_Rmerge_I_obs %.2f\n", reflns.pdbx_Rmerge_I_obs); if(reflns.pdbx_Rsym_value>0) fprintf(fout, "_reflns.pdbx_Rsym_value %.2f\n", reflns.pdbx_Rsym_value); if(reflns.pdbx_chi_squared>0) fprintf(fout, "_reflns.pdbx_chi_squared %.2f\n", reflns.pdbx_chi_squared); if(reflns.pdbx_d_res_high_opt>0) fprintf(fout, "_reflns.pdbx_d_res_high_opt %.2f\n", reflns.pdbx_d_res_high_opt); if(reflns.pdbx_d_res_low_opt>0) fprintf(fout, "_reflns.pdbx_d_res_low_opt %.2f\n", reflns.pdbx_d_res_low_opt); if(reflns.pdbx_netI_over_av_sigmaI>0) fprintf(fout, "_reflns.pdbx_netI_over_av_sigmaI %.2f\n", reflns.pdbx_netI_over_av_sigmaI); if(reflns.pdbx_redundancy>0) fprintf(fout, "_reflns.pdbx_redundancy %.2f\n", reflns.pdbx_redundancy); if(reflns.pdbx_scaling_rejects>0) fprintf(fout, "_reflns.pdbx_scaling_rejects %d\n", reflns.pdbx_scaling_rejects); if(reflns.percent_possible_obs>0) fprintf(fout, "_reflns.percent_possible_obs %.2f\n", reflns.percent_possible_obs); } void write_reflns_sf(FILE *fout) { fprintf(fout, "\n# statistics from LOG files (_reflns)\n"); if (reflns_sf.resol_L>0) fprintf(fout, "_reflns.d_resolution_low %.2f\n", reflns_sf.resol_L); if (reflns_sf.resol_H>0) fprintf(fout,"_reflns.d_resolution_high %.2f\n", reflns_sf.resol_H); if (reflns_sf.nrefl>0) fprintf(fout,"_reflns.number_obs %d\n", reflns_sf.nrefl); if (reflns_sf.comp>0) fprintf(fout,"_reflns.percent_possible_obs %.1f\n", reflns_sf.comp); if (reflns_sf.Rmerge>0) fprintf(fout,"_reflns.pdbx_Rmerge_I_obs %.3f\n", reflns_sf.Rmerge); if (reflns_sf.redundancy>0) fprintf(fout,"_reflns.pdbx_redundancy %.2f\n", reflns_sf.redundancy); if (reflns_sf.chi2>0) fprintf(fout,"_reflns.pdbx_chi_squared %.3f\n", reflns_sf.chi2); if (reflns_sf.reject>0) fprintf(fout,"_reflns.pdbx_scaling_rejects %d \n", reflns_sf.reject); if (reflns_sf.unique_nrefl>0) fprintf(fout,"_reflns.number_unique_obs %d\n", reflns_sf.unique_nrefl); if (reflns_sf.I_over_sI>0) fprintf(fout,"_reflns.pdbx_netI_over_av_sigmaI %.2f\n", reflns_sf.I_over_sI); if (reflns_sf.mosaicity>0) fprintf(fout,"_reflns.pdbx_mosaicity %.2f\n", reflns_sf.mosaicity); if (reflns_sf.Rsym>0) fprintf(fout,"_reflns.pdbx_Rsym_value %.3f\n", reflns_sf.Rsym); }