get_values
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+ | ====== Get(parameters) ====== | ||
+ | It's often useful to " | ||
+ | <code topas> | ||
+ | a @ 4.132 | ||
+ | b = Get(a); | ||
+ | </ | ||
+ | |||
+ | There are hundreds of different parameters you can " | ||
+ | |||
+ | You could also try looking through the text below. | ||
+ | |||
+ | For example, you should be able to search the file to figure out that the command to get the number of parameters in a refinement is: Get(number_independent_parameters). | ||
+ | |||
+ | <code topas> | ||
+ | start_out_side_recs | ||
+ | { top_out_side | ||
+ | { ^exts_load | ||
+ | { brml { r load_brml_single } } | ||
+ | { raw { r load_raw_single } } | ||
+ | { rd { r load_raw_single } } | ||
+ | { dat { r load_dat } } | ||
+ | { xdd { r load_xdd } } | ||
+ | { sst { r load_sst } } | ||
+ | { cpt { r load_xdd } } | ||
+ | { cal { r load_xdd } } | ||
+ | { bkg { r load_xdd } } | ||
+ | { ln { r load_xdd } } | ||
+ | { dif { r load_xdd } } | ||
+ | { cpi { r load_cpi } } | ||
+ | { xy { r load_xy } } | ||
+ | { scr { r load_scr } } | ||
+ | { xye { r load_xye } } | ||
+ | { vct { r load_vct } } | ||
+ | { gsas { r load_gsas } } | ||
+ | { fullprof { r load_fullprof } } | ||
+ | { hkl { | ||
+ | u scrysts [ r load_hkl ] | ||
+ | } } | ||
+ | { hkl-lam { r load_hkl_lam } } | ||
+ | { uxd { r load_uxd } } | ||
+ | } | ||
+ | { log_file { riet.log } } | ||
+ | { ^prms_from_to | ||
+ | { Rp { r radius_p } } | ||
+ | { Rs { r radius_s } } | ||
+ | { X { r xdd_x } } | ||
+ | { Lam { r pk_to_Lam } } | ||
+ | { Th { r pk_to_Th } } | ||
+ | { Xo { r pk_to_Xo } } | ||
+ | { D_spacing | ||
+ | { H { r pk_to_H } } | ||
+ | { K { r pk_to_K } } | ||
+ | { L { r pk_to_L } } | ||
+ | { M { r pk_to_M } } | ||
+ | { Mobs { r pk_to_Mobs } } | ||
+ | { Laue_Lam | ||
+ | { Mi { r pk_to_Mi } } | ||
+ | { I_after_scale_pks { r I_after_scale_pks } } | ||
+ | { I_no_scale_pks { r I_no_scale_pks } } | ||
+ | { Ri { r pk_to_Ri } } | ||
+ | { R { r site_radius } } | ||
+ | { Lpa { r a } } | ||
+ | { Lpb { r b } } | ||
+ | { Lpc { r c } } | ||
+ | { Yobs { r pk_to_yobs } } | ||
+ | { Xi { r pk_to_xi } } | ||
+ | { FT_K { r pk_to_FT_K } } | ||
+ | { WPPM_L | ||
+ | { Ycalc { r pk_to_ycalc } } | ||
+ | { Fobs { r pk_to_Fobs } } | ||
+ | { Fcalc { r pk_to_Fcalc } } | ||
+ | { SigmaYobs { r pk_to_sigmayobs } } | ||
+ | { A_star { r arec } } | ||
+ | { B_star { r brec } } | ||
+ | { C_star { r crec } } | ||
+ | { Peak_Calculation_Step { r x_calculation_step } } | ||
+ | { T { r temperature } } | ||
+ | { Iter { r to_iter } } | ||
+ | { Cycle { r to_cycle } } | ||
+ | { Cycle_Iter { r to_cycle_iter } } | ||
+ | { A01 { r f_A01 } } | ||
+ | { A11 { r f_A11 } } | ||
+ | { B01 { r f_B01 } } | ||
+ | { B11 { r f_B11 } } | ||
+ | { Iobs_no_scale_pks { r pk_to_Iobs } } | ||
+ | { Iobs_no_scale_pks_err { r pk_to_Iobs_err } } | ||
+ | { QR_Removed { r qr_removed } } | ||
+ | { QR_Num_Times_Consecutively_Small { r qr_n_small } } | ||
+ | } | ||
+ | { ^prm_defaults | ||
+ | { corrected { | ||
+ | | ||
+ | } } | ||
+ | { el_wtp { | ||
+ | | ||
+ | } } | ||
+ | { el_wtp_known { | ||
+ | | ||
+ | } } | ||
+ | { lo { | ||
+ | del = 0.05 (3.141/180) 2 Get(pk_to_D) Cos(Get(pk_to_Th)) Get(x_calculation_step); | ||
+ | min = Max(.01, Val-.01); | ||
+ | max = Min(100, Val+.01); | ||
+ | | ||
+ | } } | ||
+ | { la { | ||
+ | del 0.01 | ||
+ | min .00001 | ||
+ | max = 2 Val + .1; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { lh { | ||
+ | del = .01 Abs(Val) + 3 17.453293 (1/ | ||
+ | min 1e-6 | ||
+ | max 5 | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { lg { | ||
+ | min 1e-6 | ||
+ | max 5 | ||
+ | del = .001 Abs(Val) + 3 17.453293 (1/ | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { a { LP_a_ } } | ||
+ | { b { LP_a_ } } | ||
+ | { c { LP_a_ } } | ||
+ | { al { LP_al_ } } | ||
+ | { be { LP_al_ } } | ||
+ | { ga { LP_al_ } } | ||
+ | { scale { | ||
+ | min 1e-15 | ||
+ | del = Abs(Val) 0.003 + 1e-10; | ||
+ | | ||
+ | } } | ||
+ | { x { | ||
+ | del = Constant(.1 / Get(a)); | ||
+ | min = Val-Constant(1/ | ||
+ | max = Val+Constant(1/ | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { y { | ||
+ | del = Constant(.1 / Get(b)); | ||
+ | min = Val-Constant(1/ | ||
+ | max = Val+Constant(1/ | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { z { | ||
+ | del = Constant(.1 / Get(c)); | ||
+ | min = Val-Constant(1/ | ||
+ | max = Val+Constant(1/ | ||
+ | FMT_5 | ||
+ | | ||
+ | { sx { | ||
+ | del = Constant(.1 / Get(a)); | ||
+ | min = Val-Constant(1/ | ||
+ | max = Val+Constant(1/ | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { sy { | ||
+ | del = Constant(.1 / Get(b)); | ||
+ | min = Val-Constant(1/ | ||
+ | max = Val+Constant(1/ | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { sz { | ||
+ | del = Constant(.1 / Get(c)); | ||
+ | min = Val-Constant(1/ | ||
+ | max = Val+Constant(1/ | ||
+ | FMT_5 | ||
+ | | ||
+ | { sh_Cij_prm { | ||
+ | del = If(Val < 0, -0.01, .01) + .01 Val; | ||
+ | min = -Abs(Val) 2 - .1; | ||
+ | max = Abs(Val) 2 + .1; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { occ { | ||
+ | del 1e-5 | ||
+ | min 0 | ||
+ | max = 2 Val + 1; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { scale_occ | ||
+ | del 1e-5 | ||
+ | min 0 | ||
+ | max = 2 Val + 1; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { pdf_zero | ||
+ | min -0.2 | ||
+ | | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { pdf_gauss_fwhm { | ||
+ | min 1e-6 | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { beq { | ||
+ | del = If(Val < 0, -0.01, .01) + .05 Val; | ||
+ | min = Max(-10, Val-10); | ||
+ | max = Min( 20, Val+10); | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { prm_10 | ||
+ | del .00001 | ||
+ | | ||
+ | } } | ||
+ | { loc_10 | ||
+ | del .00001 | ||
+ | | ||
+ | } } | ||
+ | { cell_volume | ||
+ | { cell_mass | ||
+ | { weight_percent { fmt_val %-1.3f fmt_err %-1.3f | ||
+ | { lpsd_th2_angular_range_degrees { | ||
+ | min = .0001; | ||
+ | max = 1.5 Val + .1; | ||
+ | del = 0.01 Val + .01; | ||
+ | FMT_5 | ||
+ | }} | ||
+ | { lpsd_equitorial_divergence_degrees { | ||
+ | del = 0.01 Val + 0.001; | ||
+ | min = .0001; | ||
+ | max = 1.5 Val + .1; | ||
+ | FMT_5 | ||
+ | }} | ||
+ | { lpsd_equitorial_sample_length_mm { | ||
+ | del = 0.01 Val + .1; | ||
+ | min = .0001; | ||
+ | max = 1.5 Val + 1; | ||
+ | FMT_5 | ||
+ | }} | ||
+ | { capillary_diameter_mm { | ||
+ | del = If ( (Val Constant(1/ | ||
+ | min = .01; | ||
+ | max = Min(2 Val + 1, Constant(Get(radius_p) 0.05)); | ||
+ | FMT_5 | ||
+ | }} | ||
+ | { capillary_u_cm_inv { | ||
+ | del = Abs(Val) 0.01 + 0.01; | ||
+ | min = Max(Val 0.5, 3); | ||
+ | max = Min(2 Val + 1, 500); | ||
+ | FMT_5 | ||
+ | }} | ||
+ | { capillary_focal_length_mm { | ||
+ | del = Abs(Val) 0.01 + 0.01; | ||
+ | min = Max(Val 0.5, 3); | ||
+ | max = Min(2 Val + 1); | ||
+ | FMT_5 | ||
+ | }} | ||
+ | { source_len { | ||
+ | min .0001 | ||
+ | max = 2 Val + 1; | ||
+ | del = Abs(Val) .01 + 0.05; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { sam_len { | ||
+ | min .0001 | ||
+ | max = 2 Val + 1; | ||
+ | del = Abs(Val) .01 + 0.05; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { rs_len { | ||
+ | min .0001 | ||
+ | max = 2 Val + 1; | ||
+ | del = Abs(Val) .01 + 0.05; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { prim_soll { | ||
+ | min .0001 | ||
+ | max = 2 Val + 1; | ||
+ | del = Abs(Val) .01 + 0.05; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { second_soll { | ||
+ | min .0001 | ||
+ | max = 2 Val + 1; | ||
+ | del = Abs(Val) .01 + 0.05; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { m1 { | ||
+ | min .75 | ||
+ | max 30 | ||
+ | del = -Abs(Val - .75) .05 - .005; | ||
+ | } } | ||
+ | { m2 { | ||
+ | min .75 | ||
+ | max 30 | ||
+ | del = -Abs(Val - .75) .05 - .005; | ||
+ | } } | ||
+ | { pv_fwhm | ||
+ | { pv_lor | ||
+ | |||
+ | { h1 { H_DEL__ } } | ||
+ | { h2 { H_DEL__ } } | ||
+ | |||
+ | { spv_h1 | ||
+ | { spv_h2 | ||
+ | { spv_l1 | ||
+ | { spv_l2 | ||
+ | |||
+ | { whole_hat | ||
+ | { hat_prm | ||
+ | |||
+ | { lor_conv | ||
+ | { gauss_conv | ||
+ | |||
+ | { half_hat | ||
+ | { one_on_x_prm | ||
+ | { exp_limit | ||
+ | { exp_prm | ||
+ | { circles_prm | ||
+ | |||
+ | { scale_top_peak { del 0.01 } } | ||
+ | { set_top_peak_area { del 0.01 } } | ||
+ | { mg { MIN_FMT_PVE_ } } | ||
+ | { mlx { FMT_5 } } | ||
+ | { mly { FMT_5 } } | ||
+ | { mlz { FMT_5 } } | ||
+ | |||
+ | { dprm { min 0.000001 } } | ||
+ | { xo { | ||
+ | min = Max(X1, Val - 40 Get(x_calculation_step)); | ||
+ | max = Min(X2, Val + 40 Get(x_calculation_step)); | ||
+ | } } | ||
+ | { iprm { | ||
+ | min 1.0e-15 | ||
+ | | ||
+ | dr def_iprm | ||
+ | } } | ||
+ | { rotate_prm { | ||
+ | min = Val-180; | ||
+ | max = Val+180; | ||
+ | del 1 | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { rx { | ||
+ | min = If(Get(in_cart), | ||
+ | max = If(Get(in_cart), | ||
+ | del = If(Get(in_cart), | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { ry { | ||
+ | min = If(Get(in_cart), | ||
+ | max = If(Get(in_cart), | ||
+ | del = If(Get(in_cart), | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { rz { | ||
+ | min = If(Get(in_cart), | ||
+ | max = If(Get(in_cart), | ||
+ | del = If(Get(in_cart), | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { r { | ||
+ | min = Max(0.5, Val .5); | ||
+ | max = 2 Val; del .05 | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { a1 { | ||
+ | min = Val - 90; | ||
+ | max = Val + 90; | ||
+ | del 1 | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { a2 { | ||
+ | min = Val - 90; | ||
+ | max = Val + 90; | ||
+ | del 1 | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { u11 { | ||
+ | min 0 | ||
+ | max = Min(20, Val 2 + .05); | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { u22 { | ||
+ | min 0 | ||
+ | max = Min(20, Val 2 + .05); | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { u33 { | ||
+ | min 0 | ||
+ | max = Min(20, Val 2 + .05); | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { u12 { | ||
+ | min = Max(-10, Val If(Val < 0, 2, .5) - .025); | ||
+ | max = Min( 10, Val If(Val < 0, .5, 2) + .025); | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { u13 { | ||
+ | min = Max(-10, Val If(Val < 0, 2, .5) - .025); | ||
+ | max = Min( 10, Val If(Val < 0, .5, 2) + .025); | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { u23 { | ||
+ | min = Max(-10, Val If(Val < 0, 2, .5) - .025); | ||
+ | max = Min( 10, Val If(Val < 0, .5, 2) + .025); | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { protein_As { | ||
+ | min = -2 Abs(Val) - 1; | ||
+ | max = 2 Abs(Val) + 1; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | { protein_Bs { | ||
+ | min = -2 Abs(Val) - 1; | ||
+ | max = 2 Abs(Val) + 1; | ||
+ | FMT_5 | ||
+ | } } | ||
+ | } | ||
+ | { ^input_codes | ||
+ | { default } | ||
+ | { ^generate_stack_sequences | ||
+ | { save_sequences { B save_sequences } } | ||
+ | { save_sequences_as_strs { B save_sequences d generate_stack_sequences as } } | ||
+ | { number_of_sequences { B number_of_sequences } } | ||
+ | { number_of_stacks_per_sequence { B number_of_stacks_per_sequence } } | ||
+ | { n_avg { B n_avg } } | ||
+ | { layers_tol { B layers_tol } } | ||
+ | { num_unique_vx_vy { r num_unique_vx_vy D } } | ||
+ | { match_transition_matrix_stats { B match_transition_matrix_stats } } | ||
+ | { user_defined_starting_transition { r user_defined_starting_transition D } } | ||
+ | { transition { q transition D } } | ||
+ | { use_layer { B use_layer } } | ||
+ | { height { r t_height d ^ a D } } | ||
+ | { to { q t_to D r to_transition_prob D } } | ||
+ | { n { r t_n D } } | ||
+ | { ta { r t_a D } } | ||
+ | { tb { r t_b D } } | ||
+ | { tz { r t_z D } } | ||
+ | { a_add { r t_a d ^ a D } } | ||
+ | { b_add { r t_b d ^ a D } } | ||
+ | { z_add { r t_z d ^ a D } } | ||
+ | } | ||
+ | { ^pdf_generate | ||
+ | { dr { r dr D } } | ||
+ | { r_max { r r_max D } } | ||
+ | { x_axis_is_Th2 { r x_axis_is_Th2 D } } | ||
+ | { gr_sst_file { r gr_sst_file D } } | ||
+ | { gr_to_fq { r gr_to_fq D } } | ||
+ | { hat { r hat D } } | ||
+ | { num_hats { r num_hats D } } | ||
+ | } | ||
+ | { ^riet_user_input_codes | ||
+ | { xo_Is { q xi } } | ||
+ | { d_Is { q di } } | ||
+ | { xo { q xo D } } | ||
+ | { d { q dprm D } } | ||
+ | |||
+ | { element_weight_percent { q element D B el_wtp } } | ||
+ | { element_weight_percent_known { q element_known D B el_wtp_known } } | ||
+ | { elemental_composition { B elemental_composition } } | ||
+ | { calculated_data_from { r calculated_data_from D } } | ||
+ | |||
+ | { weight_percent | ||
+ | { str_mass | ||
+ | { cell_mass | ||
+ | { no_LIMIT_warnings { g no_LIMIT_warnings } } | ||
+ | { more_accurate_Voigt { U more_accurate_Voigt } } | ||
+ | |||
+ | { include { -include riet_user_input_codes } } | ||
+ | { remove_phase { B remove_phase } } | ||
+ | { out_dependences_for { h q out_dependences_for D k } } | ||
+ | { out_dependences { h q out_dependences D k } } | ||
+ | |||
+ | { out_Tji { B out_Tji } } | ||
+ | { xdd_scr { | ||
+ | u Ttree_app [ | ||
+ | s lnched [ | ||
+ | r scrysts r xdd_recs q xdd B xdd_path_name | ||
+ | ] [ | ||
+ | R | ||
+ | ] | ||
+ | ] [ | ||
+ | r scrysts r xdd_recs q xdd B xdd_path_name | ||
+ | ] | ||
+ | } } | ||
+ | { layer { q site_layer D n site ^ } } | ||
+ | { stack_sequence { r str_layers n stack_sequences ^ } } | ||
+ | { generate_stack_sequences { -keyword_group generate_stack_sequences r generate_stack_sequences } } | ||
+ | { stack { r str_layers q stack D n stack_sequences ^ } } | ||
+ | { sx { r sx D } } | ||
+ | { sy { r sy D } } | ||
+ | { sz { r sz D } } | ||
+ | { generate_these { r generate_these D } } | ||
+ | { generate_name_append { r generate_name_append D } } | ||
+ | { f0_f1_f11_atom { q f0_f1_f11_atom D } } | ||
+ | { f0 { B f0 } } | ||
+ | { f1 { B f1 } } | ||
+ | { f11 { B f11 } } | ||
+ | { report_on_str { d str report_on_str } } | ||
+ | { neutron_data | ||
+ | { pdf_generate { -keyword_group pdf_generate r pdf_generate } } | ||
+ | { pdf_data { g pdf_data } } | ||
+ | { pdf_zero { r pdf_zero D } } | ||
+ | { pdf_single_unit_cell { r pdf_single_unit_cell D } } | ||
+ | { pdf_ymin_on_ymax { r pdf_ymin_on_ymax D } } | ||
+ | { pdf_min_r_for_fwhm { r pdf_min_r_for_fwhm D } } | ||
+ | { pdf_gauss_approx_i { r pdf_gauss_approx_i D } } | ||
+ | { pdf_scale_simple { d pdf ss } } | ||
+ | { pdf_for_pairs { q pdf_for_pairs D B pdf_pairs_1 B pdf_pairs_2 } } | ||
+ | { pdf_only_eq_0 { d pdf_for_pairs 0 } } | ||
+ | { pdf_gauss_fwhm { r pdf_gauss_fwhm D } } | ||
+ | { pdf_info { r pdf_info D } } | ||
+ | { pdf_convolute { q pdf_convolute D } } | ||
+ | { min_X { r min_X D } } | ||
+ | { max_X { r max_X D } } | ||
+ | { convolute_X_recal { r convolute_X_recal D } } | ||
+ | { pdf_ft_conv { q pdf_convolute D d ^ f } } | ||
+ | |||
+ | { spiked_phase_measured_weight_percent { r spiked_mwp D } } | ||
+ | { corrected_weight_percent { r corrected_weight_percent D } } | ||
+ | { weight_percent_amorphous { r weight_percent_amorphous D } } | ||
+ | |||
+ | { crystalline_area { B crystalline_area } } | ||
+ | { amorphous_area { B amorphous_area } } | ||
+ | { degree_of_crystallinity { B degree_of_crystallinity } } | ||
+ | { numerical_area { B numerical_area } } | ||
+ | { amorphous_phase { g amorphous_phase } } | ||
+ | |||
+ | { str_closest { r str_closest D } } | ||
+ | { closest { B closest } } | ||
+ | { siv_s1_s2 { B siv_s1 B siv_s2 } } | ||
+ | { grs_interaction { A grs_inter } } | ||
+ | { box_interaction { A box_inter } } | ||
+ | { atomic_interaction { q atomic_interaction D } } | ||
+ | { ai_anti_bump { q ai_anti_bump D } } | ||
+ | { ai_radius { B ai_radius } } | ||
+ | { ai_sites_1 { B ai_sites_1 } } | ||
+ | { ai_sites_2 { B ai_sites_2 } } | ||
+ | { ai_closest_N { B ai_closest_N } } | ||
+ | { ai_no_self_interation { g ai_no_self_interation } } | ||
+ | { ai_only_eq_0 { g ai_only_eq_0 } } | ||
+ | { ai_exclude_eq_0 { g ai_exclude_eq_0 } } | ||
+ | { ai_flatten_with_tollerance_of { r ai_flatten_with_tollerance_of D } } | ||
+ | { sites_distance { q sites_distance D } } | ||
+ | { sites_angle { q sites_angle D } } | ||
+ | { sites_flatten { q sites_flatten D } } | ||
+ | { sites_flatten_tol { r sites_flatten_tol D } } | ||
+ | { site_to_restrain { q site_to_restrain D } } | ||
+ | { sites_geometry { q sites_geometry D } } | ||
+ | |||
+ | { xdds { xdd_fit_ndx } } | ||
+ | { sites { site_recs } } | ||
+ | { strs { str_recs } } | ||
+ | { hklis { hklis } } | ||
+ | { xo_Iss { xis } } | ||
+ | { d_Iss { dis } } | ||
+ | { min_r { U min_r D } } | ||
+ | { max_r { U max_r D } } | ||
+ | { rand_xyz | ||
+ | { str_hkl_angle { A hkl_angle } } | ||
+ | { hkl_I_d2Th_dL { r hkl_I_d2Th_dL D } } | ||
+ | { march_dollase { q march_dollase D } } | ||
+ | { fft_max_order { r fft_max_order D n riet_app_3 ^ } } | ||
+ | { str_max_mem_MBytes { -str_max_mem } } | ||
+ | |||
+ | { dont_merge_equivalent_reflections { d str dmer } } | ||
+ | { dont_merge_Friedel_pairs { d str dmerFp } } | ||
+ | { ignore_differences_in_Friedel_pairs { d str idFp } } | ||
+ | { num_highest_I_values_to_keep { B keep_N_I_values } } | ||
+ | { Flack { r Flack D } } | ||
+ | { gui_tof_t0 { B tof_t0 } } | ||
+ | { gui_tof_t1 { B tof_t1 } } | ||
+ | { i_on_error_ratio_tolerance { B ion_err_toll } } | ||
+ | { occ_merge | ||
+ | { occ_merge_radius | ||
+ | { normalize_FCs { g normalize_FCs } } | ||
+ | { site { q site D } } | ||
+ | { x { r x D } } | ||
+ | { y { r y D } } | ||
+ | { z { r z D } } | ||
+ | { inter { r site_inter | ||
+ | { num_posns | ||
+ | { occ { q atom D r occ D } } | ||
+ | { scale_occ | ||
+ | { beq { r beq D } } | ||
+ | { adps { -pbins r adps n ios_to_save ^ D } } | ||
+ | { u11 { r u11 D } } | ||
+ | { u22 { r u22 D } } | ||
+ | { u33 { r u33 D } } | ||
+ | { u12 { r u12 D } } | ||
+ | { u13 { r u13 D } } | ||
+ | { u23 { r u23 D } } | ||
+ | { mlx { r mlx D } } | ||
+ | { mly { r mly D } } | ||
+ | { mlz { r mlz D } } | ||
+ | { mg { r mg D } } | ||
+ | { create_pks_name { r create_pks_name D } } | ||
+ | { create_pks_fn { r create_pks_fn D } } | ||
+ | { create_pks_equal_I { g create_pks_equal_I } } | ||
+ | { no_f11 { g no_f11 } } | ||
+ | { protein_As { B protein_As } } | ||
+ | { protein_Bs { B protein_Bs } } | ||
+ | { rigid { u str ! [ r rgds_ed ] q rigid } } | ||
+ | { str { | ||
+ | u xdd [ | ||
+ | q str | ||
+ | ] [ | ||
+ | r strs_ed | ||
+ | q str | ||
+ | ] | ||
+ | } } | ||
+ | |||
+ | { dummy_str { r dstrs q str d ^ dummy_str } } | ||
+ | { hkl_plane { q hkl_plane D } } | ||
+ | { point_for_site { q point_for_site B site_name } } | ||
+ | { z_matrix { q zmat_pfs B site_name D } } | ||
+ | { rotate { q rotate r rotate_prm D } } | ||
+ | { translate { q translate } } | ||
+ | { operate_on_points { B operate_on_points } } | ||
+ | { start_values_from_site { B start_values_from_site } } | ||
+ | { in_cartesian { j in_cart 1 } } | ||
+ | { in_FC { j in_cart 0 } } | ||
+ | { ux { r rx D } } | ||
+ | { uy { r ry D } } | ||
+ | { uz { r rz D } } | ||
+ | { qx { r rx D j in_cart 1 } } | ||
+ | { qy { r ry D j in_cart 1 } } | ||
+ | { qz { r rz D j in_cart 1 } } | ||
+ | { tx { r rx D j in_cart 1 } } | ||
+ | { ty { r ry D j in_cart 1 } } | ||
+ | { tz { r rz D j in_cart 1 } } | ||
+ | |||
+ | { ua { r rx D j in_cart 0 } } | ||
+ | { ub { r ry D j in_cart 0 } } | ||
+ | { uc { r rz D j in_cart 0 } } | ||
+ | { qa { r rx D } } | ||
+ | { qb { r ry D } } | ||
+ | { qc { r rz D } } | ||
+ | { ta { r rx D } } | ||
+ | { tb { r ry D } } | ||
+ | { tc { r rz D } } | ||
+ | |||
+ | { spherical_harmonics_hkl { q sh_hkl D } } | ||
+ | { normals_plot { r normals_plot D } } | ||
+ | { normals_plot_min_d { r normals_plot_min_d D } } | ||
+ | |||
+ | { phase_penalties { q phase_penalties D } } | ||
+ | { hkl_Re_Im { B hkl_Re_Ims } } | ||
+ | { phase_penalties_population { r phase_penalties_population D r phase_penalties n post_iter_2 ^ n on_converged ^ } } | ||
+ | { phase_penalties_allowed_visits { r phase_penalties_allowed_visits D } } | ||
+ | { accumulate_phases_and_save_to_file { r accumulate_phases_and_save_to_file D } } | ||
+ | { accumulate_phases_when { r accumulate_phases_when D } } | ||
+ | { accumulate_phases_sample_when { r accumulate_phases_sample_when D } } | ||
+ | { determine_phases { B determine_phases } } | ||
+ | { number_of_highest_intensities_to_work_with { B number_of_highest_intensities_to_work_with } } | ||
+ | { number_of_cycles_for_initial_intensity_determination { B number_of_cycles_for_initial_intensity_determination } } | ||
+ | { maximum_number_of_phase_configurations { B maximum_number_of_phase_configurations } } | ||
+ | { error_tollerance { B error_tollerance } } | ||
+ | { phase_tollerance { B phase_tollerance } } | ||
+ | { determine_phases_when { B determine_phases_when } } | ||
+ | { link_with_surpressor_phase_penalties { B link_with_surpressor_phase_penalties } } | ||
+ | { number_of_hkls_for_link { B number_of_hkls_for_link } } | ||
+ | { sh_alpha { r sh_alpha D } } | ||
+ | { sh_order { B sh_order } } | ||
+ | { sh_Cij_prm { q sh_Cij_prm D } } | ||
+ | |||
+ | { phase_MAC { B phase_MAC } } | ||
+ | { mixture_MAC { B mixture_MAC } } | ||
+ | { mixture_density_g_on_cm3 | ||
+ | { brindley_spherical_r_cm { B br_sp_r } } | ||
+ | |||
+ | |||
+ | { charge_flipping { r charge_flipping } } | ||
+ | { F2_pow { r F2_pow D } } | ||
+ | { cf_hkl_file { r cf_hkl_file D } } | ||
+ | { cf_merged { g cf_merged } } | ||
+ | { cf_in_A_matrix { r cf_in_A_matrix D } } | ||
+ | { scale_Aij { B scale_Aij } } | ||
+ | { min_d { r min_d D } } | ||
+ | { delete_observed_reflections { r delete_observed_reflections D } } | ||
+ | { fraction_density_to_flip { r fraction_density_to_flip D } } | ||
+ | { scale_flipped { r scale_flipped D } } | ||
+ | { flip_equation { q flip_equation D } } | ||
+ | { flip_regime_2 { q flip_regime_2 D } } | ||
+ | { flip_regime_3 { q flip_regime_3 D } } | ||
+ | { flip_regime_4 { q flip_regime_4 D } } | ||
+ | { flip_neutron { q flip_neutron D } } | ||
+ | { user_threshold { r user_threshold D } } | ||
+ | |||
+ | { fraction_reflections_weak { r fraction_reflections_weak D } } | ||
+ | { min_F_non_weak { r min_F_non_weak D } } | ||
+ | { cf_plot_histo { r cf_plot_histo D } } | ||
+ | { cf_set_phases { r cf_set_phases D } } | ||
+ | |||
+ | { set_initial_phases_to { B set_initial_phases_to } } | ||
+ | { use_Fc { g use_Fc } } | ||
+ | { randomize_initial_phases_by { r randomize_initial_phases_by D } } | ||
+ | { add_to_phases_of_non_weak_reflections { q add_to_phases_of_non_weak_reflections D } } | ||
+ | { obey_symm { r obey_symm D } } | ||
+ | |||
+ | { atp_merged { r atp_merged D } } | ||
+ | { atp_weak_rand_plus_minus { q atp_weak_rand_plus_minus D } } | ||
+ | { atp_non_weak_rand_plus_minus { q atp_non_weak_rand_plus_minus D } } | ||
+ | |||
+ | { add_to_phases_of_weak_reflections { q add_to_phases_of_weak_reflections D } } | ||
+ | { scale_weak_reflections { r scale_weak_reflections D } } | ||
+ | { scale_non_weak_reflections { r scale_non_weak_reflections D } } | ||
+ | { apply_exp_scale { r apply_exp_scale D } } | ||
+ | { exp_scale_b_start { r exp_scale_b_start D } } | ||
+ | { scale_F { r scale_F D } } | ||
+ | { scale_E { r scale_E D } } | ||
+ | { break_cycle_if_true { r break_cycle_if_true D } } | ||
+ | { symmetry_obey_0_to_1 { r symmetry_obey_0_to_1 D } } | ||
+ | { find_origin { r find_origin D } } | ||
+ | { find_origin_percent_ok | ||
+ | { histogram_match_scale_fwhm { r histogram_match_scale_fwhm D } } | ||
+ | { hm_size_limit_in_fwhm { r hm_size_limit_in_fwhm D } } | ||
+ | { hm_covalent_fwhm { r hm_covalent_fwhm D } } | ||
+ | { hm_weighting { r hm_weighting D } } | ||
+ | { hm_weighting_2 { r hm_weighting_2 D } } | ||
+ | { hm_max_gauss { r hm_max_gauss D } } | ||
+ | { hm_fraction_do { r hm_fraction_do D } } | ||
+ | { hm_do_rest { r hm_do_rest D } } | ||
+ | { hm_scale_rest { r hm_scale_rest D } } | ||
+ | { hm_scale { r hm_scale D } } | ||
+ | { hm_plot { r hm_plot D } } | ||
+ | { tangent_scale_difference_by { r tangent_scale_difference_by D } } | ||
+ | { tangent_num_h_read { r tangent_num_h_read D } } | ||
+ | { tangent_num_k_read { r tangent_num_k_read D } } | ||
+ | { tangent_num_h_keep { r tangent_num_h_keep D } } | ||
+ | { tangent_max_triplets_per_h { r tangent_max_triplets_per_h D } } | ||
+ | { tangent_min_triplets_per_h { r tangent_min_triplets_per_h D } } | ||
+ | { tangent_tiny { r tangent_tiny D } } | ||
+ | { tangent_max_al_sum_allowed { r tangent_max_al_sum_allowed D } } | ||
+ | { tangent_include { r tangent_include D } } | ||
+ | { correct_for_temperature_effects { r correct_for_temperature_effects D } } | ||
+ | { view_cloud { B view_cloud } } | ||
+ | { cf_cloud_add { B cf_cloud_add } } | ||
+ | { scale_F000 { r scale_F000 D } } | ||
+ | { pick_atoms_when { B pick_atoms_when } } | ||
+ | { cf_plot_fit { r cf_plot_fit D } } | ||
+ | { fc_with_d_E { r fc_with_d_E D } } | ||
+ | { cf_out_fc_file { r cf_out_fc_file D } } | ||
+ | { scale_density_below_threshold { r scale_density_below_threshold D } } | ||
+ | { pick_atoms { q pick_atoms D }} | ||
+ | { activate { r activate D }} | ||
+ | { choose_from { r choose_from D }} | ||
+ | { choose_to { r choose_to D }} | ||
+ | { choose_randomly { r choose_randomly D }} | ||
+ | { omit { r omit D }} | ||
+ | { insert { r insert D }} | ||
+ | { origin_omit { q origin_omit D }} | ||
+ | { or_occ { r or_occ D }} | ||
+ | { pick_fwhm { B pick_fwhm } } | ||
+ | { omit_fwhm { B omit_fwhm } } | ||
+ | { insert_fwhm { B insert_fwhm } } | ||
+ | { insert_ats { B insert_ats } } | ||
+ | { insert_at { q insert_at }} | ||
+ | |||
+ | { inp_text { -inp_text } } | ||
+ | { inp_text_insert { -inp_text_insert } } | ||
+ | |||
+ | { move_to { -move_to } } | ||
+ | { dummy { R } } | ||
+ | { dummy_prm { B dummy_prm } } | ||
+ | { d_spacing_to_energy_in_eV_for_f1_f11 { r d_spacing_to_energy_in_eV_for_f1_f11 D } } | ||
+ | { seed { x -seed } } | ||
+ | { xye_format { g xye_fmt } } | ||
+ | { gsas_format { g gsas_format } } | ||
+ | { fullprof_format { g fullprof_format } } | ||
+ | { file_name_for_best_solutions { B file_for_sols } } | ||
+ | |||
+ | { phase_out { A phase_out } } | ||
+ | { phase_out_X { A phase_out_X } } | ||
+ | { atom_out { A atom_out } } | ||
+ | { test_mag { B test_mag } } | ||
+ | { mag_atom_out { A mag_atom_out } } | ||
+ | { mag_only_for_mag_sites { h E str d ^ mag_only_for_mag_sites k } } | ||
+ | { mag_only { h E site d ^ mag_only k } } | ||
+ | |||
+ | { xdd_out { A xdd_out } } | ||
+ | { error_out { A error_out } } | ||
+ | { out { A g_out } } | ||
+ | { out_record { h r out_recs q out_rec n 01last_out out_rec_ndx ^ k } } | ||
+ | { out_fmt { B 01last_out_rec fmt } } | ||
+ | { out_eqn { B 01last_out_rec eqn Z 01last_out_rec eqn pre_process_Get } } | ||
+ | { out_fmt_err { B 01last_out_rec fmt_err } } | ||
+ | |||
+ | { penalties_weighting_K1 { B per_pen } } | ||
+ | { do_errors { g do_errors } } | ||
+ | { do_errors_include_restraints { g do_errors x riet_app_3 r } } | ||
+ | { do_errors_include_penalties { g do_errors x riet_app_3 p } } | ||
+ | { save_best_chi2 | ||
+ | { eqn_zero_toll { x riet_app_3 ez } } | ||
+ | { out_A_matrix | ||
+ | { A_matrix_prm_filter | ||
+ | { A_matrix | ||
+ | { A_matrix_normalized { B A_matrix_normalized } } | ||
+ | { C_matrix | ||
+ | { C_matrix_normalized { B C_matrix_normalized } } | ||
+ | { percent_zeros_before_sparse_A { B percent_zeros_before_sparse_A } } | ||
+ | { use_CG | ||
+ | { sparse_A | ||
+ | { auto_sparse_CG | ||
+ | { quick_refine | ||
+ | { quick_refine_remove { B quick_refine_remove } } | ||
+ | { quick_refine_No { B quick_refine_No } } | ||
+ | { quick_refine_cycle_iter_start { B quick_refine_cycle_iter_start } } | ||
+ | { iters { B iters } } | ||
+ | { num_cycles | ||
+ | { num_runs | ||
+ | { suspend_writing_to_log_file | ||
+ | { out_file { r out_file D n riet_app_3 ^ } } | ||
+ | { verbose { B verbose } } | ||
+ | { process_times { g process_times } } | ||
+ | { continue_after_convergence | ||
+ | { system_before_save_OUT | ||
+ | { system_after_save_OUT | ||
+ | { no_normal_equations { g no_normal_eqs } } | ||
+ | { chi2 { B chi2 g approximate_A } } | ||
+ | { xdd_sum { q xdd_sum D } } | ||
+ | { xdd_array { q xdd_array D } } | ||
+ | { marquardt_mul { B marquardt_mul } } | ||
+ | { approximate_A { g approximate_A } } | ||
+ | { A_matrix_memory_allowed_in_Mbytes { B A_matrix_memory_allowed_in_Mbytes } } | ||
+ | { A_matrix_elements_tollerance { B A_matrix_elements_tollerance } } | ||
+ | { A_matrix_report_on { d non_fit A_matrix_report_on } } | ||
+ | { A0_matrix_is_constant { d non_fit A0_matrix_is_constant } } | ||
+ | { force_positive_fwhm { d non_fit fph } } | ||
+ | { conserve_memory { j conserve_memory 1 } } | ||
+ | { temperature { A temper } } | ||
+ | { on_best_goto { h C tempers B on_best_goto k } } | ||
+ | { on_best_rewind { h C tempers B on_best_rewind k } } | ||
+ | { use_best_values { h C tempers g use_best_values k } } | ||
+ | { stop_rewind { h C tempers g stop_rewind k } } | ||
+ | { save_values_as_best_after_randomization { h C tempers g save_values k } } | ||
+ | { move_to_the_next_temperature_regardless_of_the_change_in_rwp { h C tempers g next_temp k } } | ||
+ | { not_start_of_anneal { h C tempers g not_start_of_anneal k } } | ||
+ | |||
+ | { out_prm_vals_per_iteration { q out_prm_vals_per_iteration D } } | ||
+ | { out_prm_vals_on_convergence { q out_prm_vals_on_convergence D } } | ||
+ | { out_prm_vals_filter { B out_prm_vals_filter } } | ||
+ | { out_prm_vals_dependents_filter { B out_prm_vals_dependents_filter } } | ||
+ | |||
+ | { bootstrap_errors { B bootstrap_errors } } | ||
+ | { fraction_of_yobs_to_resample { B fraction_of_yobs_to_resample } } | ||
+ | { determine_values_from_samples { g determine_values_from_samples } } | ||
+ | { resample_from_current_ycalc { g resample_from_current_ycalc } } | ||
+ | |||
+ | { use_LU { d non_fit lu } } | ||
+ | { use_LU_for_errors { d non_fit lue } } | ||
+ | { line_min { g line_min } } | ||
+ | { use_extrapolation { g extrap } } | ||
+ | { only_penalties { g only_pen } } | ||
+ | { out_refinement_stats { d non_fit os } } | ||
+ | { randomize_on_errors | ||
+ | { randomize_on_errors_do | ||
+ | { randomize_on_errors_buffer | ||
+ | { allowed_visits | ||
+ | { t_scaler_1 { B t_scaler_1 } } | ||
+ | { t_scaler_2 { B t_scaler_2 } } | ||
+ | { t_scaler_3 { B t_scaler_3 } } | ||
+ | { t_scaler_4 { B t_scaler_4 } } | ||
+ | { t_scaler_5 { B t_scaler_5 } } | ||
+ | { t_scaler_6 { B t_scaler_6 } } | ||
+ | { out_rwp { B out_rwp } } | ||
+ | { out_chi2 { B out_chi2 } } | ||
+ | { weighted_Durbin_Watson { B wdw } } | ||
+ | { r_exp_dash { B r_exp_dash } } | ||
+ | { r_wp_dash { B r_wp_dash } } | ||
+ | { r_exp { B r_exp } } | ||
+ | { r_wp { B r_wp } } | ||
+ | { r_p_dash { B r_p_dash } } | ||
+ | { r_p { B r_p } } | ||
+ | { gof { B gof } } | ||
+ | { chi2_convergence_criteria { B rwp_tolerance } } | ||
+ | { tag { h q tag D k } } | ||
+ | { tag_2 { h q tag_2 D k } } | ||
+ | { weighting { r weighting D } } | ||
+ | { gui_text { h q kgui_text D k } } | ||
+ | { recal_weighting_on_iter { d xdd recal_on_iter } } | ||
+ | { xdd { | ||
+ | u Ttree_app [ | ||
+ | s lnched [ | ||
+ | r xdds r xdd_recs q xdd B xdd_path_name | ||
+ | ] [ | ||
+ | R | ||
+ | ] | ||
+ | ] [ | ||
+ | r xdds r xdd_recs q xdd B xdd_path_name | ||
+ | ] | ||
+ | } } | ||
+ | { gui_reload { d xdd_path_name gui_reload } } | ||
+ | { gui_ignore { d xdd_path_name gui_ignore } } | ||
+ | { user_y { q user_y D B user_y_file } } | ||
+ | { user_y_gauss_fwhm { q user_y_gauss_fwhm D } } | ||
+ | { user_y_lor_fwhm { q user_y_lor_fwhm D } } | ||
+ | { user_y_hat { q user_y_hat D } } | ||
+ | { user_y_num_hats { B user_y_num_hats } } | ||
+ | { user_y_exp_conv_const { q user_y_exp_conv_const D } } | ||
+ | { user_y_exp_limit { r user_y_exp_limit D } } | ||
+ | { user_y_rebin_with_dx_of { r rebin_with_dx_of D } } | ||
+ | { user_y_rebin_start_x_at { r rebin_start_x_at D } } | ||
+ | { user_y_rebin_tollerance_in_Y { r rebin_tollerance_in_Y D } } | ||
+ | { user_y_rebin_min_merge { r rebin_min_merge D } } | ||
+ | { yobs_eqn { | ||
+ | r xdds r xdd_recs q xdd | ||
+ | r yobs_eqn D | ||
+ | n xdd_path_name yobs_eqn | ||
+ | d xdd_path_name gui_reload_yobs_eqn | ||
+ | } } | ||
+ | { view_structure { g view_structure } } | ||
+ | { range | ||
+ | { | ||
+ | u Ttree_app [ | ||
+ | s lnched [ | ||
+ | B range | ||
+ | ] [ | ||
+ | R | ||
+ | ] | ||
+ | ] [ | ||
+ | B range | ||
+ | ] | ||
+ | } | ||
+ | } | ||
+ | { pr_str { -pr_str } } | ||
+ | { start_X { B start_X } } | ||
+ | { finish_X { B finish_X } } | ||
+ | { extra_X { B extra_X_right } } | ||
+ | { extra_X_left { B extra_X_left } } | ||
+ | { extra_X_right { B extra_X_right } } | ||
+ | { rebin_with_dx_of { r rebin_with_dx_of D } } | ||
+ | { rebin_start_x_at { r rebin_start_x_at D } } | ||
+ | { rebin_tollerance_in_Y { r rebin_tollerance_in_Y D } } | ||
+ | { rebin_min_merge { r rebin_min_merge D } } | ||
+ | { smooth { r smooth D } } | ||
+ | { yobs_to_xo_posn_yobs { r yobs_to_xo_posn_yobs D } } | ||
+ | { exclude { A excl_x12 A excl_x12 } } | ||
+ | { bkg { B bkg } } | ||
+ | { force_chubychev_positive { r force_chubychev_positive D } } | ||
+ | |||
+ | { convolution_step { B convolution_step } } | ||
+ | { x_calculation_step { B x_calculation_step } } | ||
+ | { x_axis_tol_for_equal_step_size { r x_axis_tol_for_equal_step_size D } } | ||
+ | { no_message { g no_message } } | ||
+ | { gui_add_bkg { B gui_add_bkg } } | ||
+ | { fit_obj { q gen_fit_obj B gen_dummy } } | ||
+ | { fit_obj_phase { r fit_obj_phase D } } | ||
+ | { fo_transform_X { r fo_transform_X D } } | ||
+ | |||
+ | { Rp { U radius_p D } } | ||
+ | { Rs { U radius_s D } } | ||
+ | |||
+ | { penalty { h q penalty D k } } | ||
+ | { restraint { h q penalty D d ^ res k } } | ||
+ | { pen_weight { A pen_weight } } | ||
+ | { existing_prm { -ex_prm } } | ||
+ | { local { h q loc_10 D k } } | ||
+ | { prm { h q prm_10 D k } } | ||
+ | { fn { h q fn_10 D k } } | ||
+ | { noinline { h -noinline k } } | ||
+ | { aberration_range_change_allowed { b arca B arca } } | ||
+ | { push_peak { q push_peak } } | ||
+ | { bring_2nd_peak_to_top { q bring_2nd_peak_to_top } } | ||
+ | { bring_nth_peak_to_top { q bring_nth_peak_to_top r n_from_top D } } | ||
+ | { add_pop_1st_2nd_peak { q add_pop_1st_2nd_peak } } | ||
+ | { scale_top_peak { q scale_top_peak_op B scale_top_peak } } | ||
+ | { set_top_peak_area { q set_top_peak_area_op B set_top_peak_area } } | ||
+ | { hat { q hat_conv r hat_prm D } } | ||
+ | { num_hats { B num_hats } } | ||
+ | { house { q house_conv } } | ||
+ | { house_x1 { r house_x1 D } } | ||
+ | { house_x2 { r house_x2 D } } | ||
+ | { house_a1 { r house_a1 D } } | ||
+ | { house_a2 { r house_a2 D } } | ||
+ | { num_houses { B num_houses } } | ||
+ | { one_on_x_conv { q one_on_x_conv r one_on_x_prm D } } | ||
+ | { exp_conv_const { q exp_conv r exp_prm D } } | ||
+ | { exp_limit { r exp_limit D } } | ||
+ | { circles_conv { q circles_conv r circles_prm D } } | ||
+ | { user_defined_convolution { q user_defined_conv r user_defined_prm D } } | ||
+ | { gauss_fwhm_stack { q gauss_fwhm_stack r gfs_prm D } } | ||
+ | { lor_fwhm_stack { q lor_fwhm_stack r lfs_prm D } } | ||
+ | |||
+ | { ft_conv { r ft_conv_re_ims q ft_conv_re_im r ft_conv_re D } } | ||
+ | { ft_conv_re_im { r ft_conv_re_ims q ft_conv_re_im } } | ||
+ | { ft_conv_re { r ft_conv_re D } } | ||
+ | { ft_conv_im { r ft_conv_im D } } | ||
+ | { ft_x_axis_range { r ft_x_axis_range D } } | ||
+ | { ft_min { r ft_min D } } | ||
+ | |||
+ | { WPPM_ft_conv { r WPPM_ft_conv_re_ims q WPPM_ft_conv_re_im r WPPM_ft_conv_re D } } | ||
+ | { WPPM_ft_conv_re_im { r WPPM_ft_conv_re_ims q WPPM_ft_conv_re_im D } } | ||
+ | { WPPM_ft_conv_re { r WPPM_ft_conv_re D } } | ||
+ | { WPPM_ft_conv_im { r WPPM_ft_conv_im D } } | ||
+ | { WPPM_th2_range { r WPPM_th2_range D } } | ||
+ | { WPPM_break_on_small { r WPPM_break_on_small D } } | ||
+ | { WPPM_L_max { r WPPM_L_max D } } | ||
+ | { WPPM_correct_Is { d WPPM_fte_convs ci } } | ||
+ | { WPPM_fix_intensity { d WPPM_fte_convs fi } } | ||
+ | |||
+ | { capillary_diameter_mm { | ||
+ | q capillary_conv | ||
+ | r capillary_diameter_mm D | ||
+ | } } | ||
+ | { capillary_xy_n { r capillary_xy_n D } } | ||
+ | { capillary_u_cm_inv { r capillary_u_cm_inv D } } | ||
+ | { capillary_parallel_beam { g capillary_parallel_beam } } | ||
+ | { capillary_convergent_beam { g capillary_convergent_beam } } | ||
+ | { capillary_divergent_beam { g capillary_divergent_beam } } | ||
+ | { capillary_focal_length_mm | ||
+ | { lpsd_th2_angular_range_degrees { | ||
+ | q lpsd_conv | ||
+ | r lpsd_th2_angular_range_degrees D } } | ||
+ | { lpsd_equitorial_divergence_degrees { r lpsd_equitorial_divergence_degrees D } } | ||
+ | { lpsd_equitorial_sample_length_mm { r lpsd_equitorial_sample_length_mm D } } | ||
+ | { lpsd_beam_spill_correct_intensity { r lpsd_beam_spill_correct_intensity D } } | ||
+ | { axial_conv { q axial_conv } } | ||
+ | { filament_length { r source_len D } } | ||
+ | { sample_length { r sam_len D } } | ||
+ | { receiving_slit_length { r rs_len D } } | ||
+ | { primary_soller_angle | ||
+ | { secondary_soller_angle { r second_soll D } } | ||
+ | { flat_crystal_pre_monochromator_axial_const { r inel_const D } } | ||
+ | { axial_n_beta { B axial_n_beta } } | ||
+ | { axial_del { B dummy_prm } } | ||
+ | { stacked_hats_conv { q sh_conv } } | ||
+ | { whole_hat { q whole_hat D } } | ||
+ | { half_hat { q half_hat D } } | ||
+ | { hat_height { r sh_hhh D } } | ||
+ | |||
+ | { modify_peak { r modify_peak } } | ||
+ | { modify_peak_apply_before_convolutions { g modify_peak_apply_before_convolutions } } | ||
+ | { modify_peak_eqn { r modify_peak_eqn D } } | ||
+ | { current_peak_min_x { r current_peak_min_x D } } | ||
+ | { current_peak_max_x { r current_peak_max_x D } } | ||
+ | |||
+ | { del_approx { q del_approx D } } | ||
+ | { lor_fwhm { q lor_fwhm D } } | ||
+ | { gauss_fwhm { q gauss_fwhm D } } | ||
+ | { scale_pks { q scale_pks_prm D } } | ||
+ | { scale_phase_X { q scale_phase_X D } } | ||
+ | { th2_offset { q th2_offset_prm D } } | ||
+ | { pk_xo { r pk_xo_prm D } } | ||
+ | { peak_buffer_based_on { r peaks_buffer_based_on q peak_buffer_based_on D } } | ||
+ | { peak_buffer_based_on_tol { r peak_buffer_based_on_tol D } } | ||
+ | |||
+ | { auto_scale | ||
+ | { scale { r scale D } } | ||
+ | { space_group | ||
+ | { mag_space_group | ||
+ | { omit_hkls { r omit_hkls_bin q omit_hkls D } } | ||
+ | { volume | ||
+ | { cell_volume | ||
+ | |||
+ | { peak_buffer_step | ||
+ | { report_on | ||
+ | { peak_type | ||
+ | |||
+ | { append_cartesian | ||
+ | { append_fractional | ||
+ | { p1_fractional_to_file | ||
+ | { in_str_format | ||
+ | { append_bond_lengths | ||
+ | { consider_lattice_parameters { g clp } } | ||
+ | { r_bragg | ||
+ | { a { r a D } } | ||
+ | { b { r b D } } | ||
+ | { c { r c D } } | ||
+ | { al { r al D } } | ||
+ | { be { r be D } } | ||
+ | { ga { r ga D } } | ||
+ | |||
+ | { only_lps { d index only_lps } } | ||
+ | { lp_search { r lp_search D } } | ||
+ | { lp_search_fom { r lp_search_fom D } } | ||
+ | { index_x0 { r index_x0 D } } | ||
+ | { index_d { q index_d D Y good [ d index_d g ] } } | ||
+ | { index_I { r index_I D Y good [ d index_d g ] } } | ||
+ | { index_th2 { q index_d D d ^ t Y good [ d index_d g ] } } | ||
+ | { index_zero_error { g index_zero_error } } | ||
+ | { index_min_lp { r index_min_lp D } } | ||
+ | { index_max_lp { r index_max_lp D } } | ||
+ | { index_lam { r index_lam D } } | ||
+ | { index_max_Nc_on_No { r index_max_Nc_on_No D } } | ||
+ | { index_max_th2_error { r index_max_th2_error D } } | ||
+ | { index_max_zero_error { r index_max_zero_error D } } | ||
+ | { index_max_number_of_solutions { B index_max_number_of_solutions } } | ||
+ | { index_th2_resolution { B index_th2_resolution } } | ||
+ | { try_space_groups { q try_space_groups D } } | ||
+ | { no_extinction_subgroup_search { d index nosgs } } | ||
+ | { n1 { B n1 } } | ||
+ | { n2 { B n2 } } | ||
+ | { n3 { B n3 } } | ||
+ | { v1 { B v1 } } | ||
+ | { x_scaler { B x_scaler } } | ||
+ | { x_angle_scaler { B x_angle_scaler } } | ||
+ | { test_a | ||
+ | { test_b | ||
+ | { test_c | ||
+ | { test_al { B test_al } } | ||
+ | { test_be { B test_be } } | ||
+ | { test_ga { B test_ga } } | ||
+ | |||
+ | { ndx_sg | ||
+ | { ndx_status | ||
+ | { ndx_uni | ||
+ | { ndx_vol | ||
+ | { ndx_gof | ||
+ | { ndx_ze | ||
+ | { ndx_alp | ||
+ | { ndx_blp | ||
+ | { ndx_clp | ||
+ | { ndx_allp { B ndx_allp } } | ||
+ | { ndx_belp { B ndx_belp } } | ||
+ | { ndx_galp { B ndx_galp } } | ||
+ | |||
+ | { hkl_similar_tag { r hkl_dets r hkl_similar_tag D } } | ||
+ | { peak_buffer_similar_tag { r peak_buffer_similar_tag D } } | ||
+ | { hkl_m_d_th2 { B hkl_dets } } | ||
+ | { hkl_Is | ||
+ | { I_parameter_names_have_hkl | ||
+ | { lebail | ||
+ | { phase_name { B phase_name } } | ||
+ | |||
+ | { default_I_attributes | ||
+ | { I { q iprm D } } | ||
+ | { m1 { r m1 D } } | ||
+ | { m2 { r m2 D } } | ||
+ | { h1 { r h1 D } } | ||
+ | { h2 { r h2 D } } | ||
+ | { pv_lor | ||
+ | { pv_fwhm { r pv_fwhm D } } | ||
+ | { spv_h1 | ||
+ | { spv_h2 | ||
+ | { spv_l1 | ||
+ | { spv_l2 | ||
+ | { numerical_lor_gauss_conv { g numerical_lor_gauss_conv } } | ||
+ | { numerical_lor_ymin_on_ymax { r numerical_lor_ymin_on_ymax D } } | ||
+ | |||
+ | { lam { U lam } } | ||
+ | { ymin_on_ymax { r ymin_on_ymax D } } | ||
+ | { no_th_dependence { j no_th_dep 1 } } | ||
+ | { Lam { r lam_for_Bragg_ang D } } | ||
+ | { lo_ref { r lo_ref } } | ||
+ | { calculate_Lam { d lam_for_Bragg_ang calc_lfd } } | ||
+ | { la { q lam_rec r la D } } | ||
+ | { lh { r lh D } } | ||
+ | { lg { r lg D } } | ||
+ | { lo { r lo D } } | ||
+ | { min { -min_load } } | ||
+ | { max { -max_load } } | ||
+ | { del { -del_load } } | ||
+ | { update { -update_load } } | ||
+ | { val_on_continue { -vonc_load } } | ||
+ | { stop_when { -stop_when_load } } | ||
+ | { prm_with_error { h q prm_10 -prm_with_error k } } | ||
+ | { use_tube_dispersion_coefficients { B use_old_disp } } | ||
+ | { extend_calculated_sphere_to { r extend_calculated_sphere_to D } } | ||
+ | { correct_for_atomic_scattering_factors { r correct_for_atomic_scattering_factors D } } | ||
+ | { use_E_values { r use_E_values D } } | ||
+ | { out_merged_only { r out_merged_only D } } | ||
+ | { fourier_map_formula { r fourier_map_formula D } } | ||
+ | { min_grid_spacing { r min_grid_spacing D } } | ||
+ | { out_str_dets { B out_str_dets } } | ||
+ | { out_Fc { B out_Fc } } | ||
+ | { f_atom_type { q f_atom_type D } } | ||
+ | { f_atom_quantity { B f_atom_quantity } } | ||
+ | } | ||
+ | } | ||
+ | } | ||
+ | start_templates | ||
+ | { Trigid_xyz; | ||
+ | | ||
+ | Crx _cr rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | Cry _cr rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | Crz _cr rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | Ain_cart _cr fui; | ||
+ | } | ||
+ | { Tpfs_rigid_xyz; | ||
+ | | ||
+ | | ||
+ | Crx _cr pfs_rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | Cry _cr pfs_rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | Crz _cr pfs_rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | Ain_cart _cr fui; | ||
+ | | ||
+ | Ccrx _cr crxyz nc nsv ES_FOR_OUTPUT IS_RIGID_prm_6; | ||
+ | Ccry _cr crxyz nc nsv ES_FOR_OUTPUT IS_RIGID_prm_6; | ||
+ | Ccrz _cr crxyz nc nsv ES_FOR_OUTPUT IS_RIGID_prm_6; | ||
+ | } | ||
+ | { Toperate_on_points; | ||
+ | | ||
+ | } | ||
+ | { Ttranslate; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Trotate_prm; | ||
+ | | ||
+ | } | ||
+ | { Tzmat; | ||
+ | | ||
+ | Ca1 _cr rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | Ca2 _cr rigid_prm pt rigid IS_RIGID_prm_6; | ||
+ | } | ||
+ | { Trigid; | ||
+ | | ||
+ | | ||
+ | Cpoint_for_site _tem { Tpfs_rigid_xyz } _on_cr { j in_cart 1 n rigid_ops ^ } _alias { pfs op } IS_RIGID_prm_6; | ||
+ | Czmat_pfs _tem { Tpfs_rigid_xyz Tzmat } _on_cr { j in_cart 1 n rigid_ops ^ } _alias { pfs op } IS_RIGID_prm_6; | ||
+ | | ||
+ | Crotate _tem { Trigid_xyz Trotate_prm Toperate_on_points } _on_cr { n rigid_ops ^ } _alias op IS_RIGID_prm_6; | ||
+ | | ||
+ | Ctranslate _tem { Trigid_xyz Ttranslate Toperate_on_points } _on_cr { n rigid_ops ^ } _alias op IS_RIGID_prm_6; | ||
+ | } | ||
+ | { Trigids; | ||
+ | | ||
+ | Crigid _on_cr { n pu1 ^ } _alias prm_bin _tem Trigid; | ||
+ | } | ||
+ | { Tsh_hhh; | ||
+ | | ||
+ | } | ||
+ | { Tarca; | ||
+ | Carca _cr prm_6 nc; | ||
+ | } | ||
+ | { Tcapillary; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tlpsd_beam_spill_correct_intensity; | ||
+ | | ||
+ | } | ||
+ | { Tlpsd; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | |||
+ | { Tfte_convs; | ||
+ | | ||
+ | Cfte_re _cr fte_re_im fn { Th_ Tx TFT_K } pt ft; | ||
+ | Cfte_im _cr fte_re_im fn { Th_ Tx TFT_K } pt ft; | ||
+ | } | ||
+ | { TWPPM_fte_convs; | ||
+ | | ||
+ | Cfte_re _cr fte_re_im fn { Th_ Tx TWPPM_L } pt ft; | ||
+ | Cfte_im _cr fte_re_im fn { Th_ Tx TWPPM_L } pt ft; | ||
+ | } | ||
+ | { Tft_conv_re_ims; | ||
+ | | ||
+ | Cft_conv_re _cr prm_10 nr nyd pt pk fn { Th_ Tx TFT_K }; | ||
+ | Cft_conv_im _cr prm_10 nr nyd pt pk fn { Th_ Tx TFT_K }; | ||
+ | Cft_x_axis_range nyd nr _cr prm_10; | ||
+ | Cft_min nyd nr _cr prm_10; | ||
+ | } | ||
+ | { TWPPM_ft_conv_re_ims; | ||
+ | | ||
+ | CWPPM_ft_conv_re _cr prm_10 nr nyd pt pk fn { Th_ Tx TWPPM_L }; | ||
+ | CWPPM_ft_conv_im _cr prm_10 nr nyd pt pk fn { Th_ Tx TWPPM_L }; | ||
+ | CWPPM_th2_range nyd nr _cr prm_10; | ||
+ | CWPPM_break_on_small nyd nr _cr prm_10 _def 1e-7; | ||
+ | CWPPM_L_max nyd nr _cr prm_10; | ||
+ | } | ||
+ | { Texp_conv; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { That_conv; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Thouse; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tone_on_x_conv; | ||
+ | | ||
+ | } | ||
+ | { Tcircles_conv; | ||
+ | | ||
+ | } | ||
+ | { Tgauss_fwhm_stack; | ||
+ | | ||
+ | } | ||
+ | { Tlor_fwhm_stack; | ||
+ | | ||
+ | } | ||
+ | { Tuser_defined_conv; | ||
+ | | ||
+ | } | ||
+ | { Tsh_conv; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Taxial_conv; | ||
+ | | ||
+ | Csource_len _cr conv_prm pt ~pk; | ||
+ | Csam_len _cr conv_prm pt ~pk; | ||
+ | Crs_len _cr conv_prm pt ~pk; | ||
+ | Cprim_soll _cr conv_prm pt ~pk; | ||
+ | Csecond_soll _cr conv_prm pt ~pk; | ||
+ | Cinel_const _cr conv_prm pt ~pk; | ||
+ | | ||
+ | } | ||
+ | { Tbring_nth_peak_to_top; | ||
+ | | ||
+ | } | ||
+ | { Tcomm_1; | ||
+ | | ||
+ | hr_convs _cr nou _array; | ||
+ | always_arca _cr nou _array; | ||
+ | pk_type_prms _cr aA _array; | ||
+ | Cm1 _cr conv_prm _tem Tarca _on_cr { j arca =.05 } pt ~pk fn Th_ Flags Ffsti; | ||
+ | Cm2 _cr conv_prm _tem Tarca _on_cr { j arca =.05 } pt ~pk fn Th_ Flags Ffsti; | ||
+ | Ch1 _cr conv_prm _tem Tarca pt ~pk fn Th_ Flags Ffsti; | ||
+ | Ch2 _cr conv_prm _tem Tarca pt ~pk fn Th_ Flags Ffsti; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | push_pk_etc _cr aA _array; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cscale_top_peak _cr conv_prm pt ~pk fn Th_; | ||
+ | | ||
+ | Cset_top_peak_area _cr conv_prm pt ~pk fn Th_; | ||
+ | hat_conv _on_cr { n hr_convs ^ } _tem That_conv; | ||
+ | house_conv _on_cr { n hr_convs ^ } _tem Thouse; | ||
+ | one_on_x_conv _on_cr { n hr_convs ^ } _tem Tone_on_x_conv; | ||
+ | exp_conv _on_cr { n hr_convs ^ } _tem Texp_conv; | ||
+ | circles_conv _on_cr { n hr_convs ^ } _tem Tcircles_conv; | ||
+ | gauss_fwhm_stack _on_cr { n hr_convs ^ n always_arca ^ } _tem Tgauss_fwhm_stack; | ||
+ | lor_fwhm_stack _on_cr { n hr_convs ^ n always_arca ^ } _tem Tlor_fwhm_stack; | ||
+ | user_defined_conv _on_cr { n hr_convs ^ n always_arca ^ } _tem Tuser_defined_conv; | ||
+ | sh_conv _array _on_cr { n hr_convs ^ } _tem Tsh_conv _alias prm_bin; | ||
+ | capillary_conv _tem { Tarca Tcapillary } _on_cr { n hr_convs ^ n always_arca ^ } Flags Fcr; | ||
+ | | ||
+ | lpsd_conv _tem { Tarca Tlpsd } _on_cr { n hr_convs ^ n always_arca ^ } Flags Fcr; | ||
+ | | ||
+ | axial_conv _tem { Tarca Taxial_conv } _on_cr { g axial_prms n hr_convs ^ n always_arca ^ } Flags Fcr; | ||
+ | modify_peak _tem { Tarca } _on_cr { n hr_convs ^ n always_arca ^ }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | lor_numer _on_cr { n hr_convs ^ }; | ||
+ | gauss_numer _on_cr { n hr_convs ^ }; | ||
+ | Anumerical_lor_ymin_on_ymax _cr fud _def 1.0e-4; | ||
+ | numerical_lor_gauss_conv _cr aA; | ||
+ | lor_gauss_fwhms _cr aA; | ||
+ | | ||
+ | Clor_fwhm _cr prm_10 nyd pt ~pk fn Th_; | ||
+ | | ||
+ | Cgauss_fwhm _cr prm_10 nyd pt ~pk fn Th_; | ||
+ | ft_conv_re_ims _array _cr aA _tem Tft_conv_re_ims; | ||
+ | WPPM_ft_conv_re_ims _array _cr aA _tem TWPPM_ft_conv_re_ims; | ||
+ | | ||
+ | Cpk_xo_prm _cr prm_10 nyd fn Th_; | ||
+ | th2_offsets _cr aA _array; | ||
+ | | ||
+ | more_accurate_Voigt search_up _cr aA; | ||
+ | pdf_convolutes _cr aA _array; | ||
+ | | ||
+ | } | ||
+ | { Tmin_max_r; | ||
+ | | ||
+ | Amin_r _cr fud _def 0.0 search_up; | ||
+ | Amax_r _cr fud _def 3.2 search_up; | ||
+ | } | ||
+ | { Tref_and_non_ref_prms; | ||
+ | | ||
+ | refs _cr crefs; | ||
+ | nonrefs _cr crefs; | ||
+ | } | ||
+ | { Tno_message; | ||
+ | | ||
+ | } | ||
+ | { Tfit_stats; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cwdw nc nr _fmt %-1.3f _cr prm_7 _on_cr { n ios_to_save _ }; | ||
+ | Cr_exp_dash nc nr _fmt %-1.3f _cr prm_7 _on_cr { n ios_to_save _ }; | ||
+ | Cr_wp_dash nc nr _fmt %-1.3f _cr prm_7 _on_cr { n ios_to_save _ }; | ||
+ | Cr_p_dash nc nr _fmt %-1.3f _cr prm_7 _on_cr { n ios_to_save _ }; | ||
+ | Cr_p nc nr _fmt %-1.3f _cr prm_7 _on_cr { n ios_to_save _ }; | ||
+ | Cgof nc nr _fmt %-1.3f _cr prm_7 _on_cr { n ios_to_save _ }; | ||
+ | Cr_exp nc nr _fmt %-1.3f _on_cr { n ios_to_save _ } _def 1; | ||
+ | Cr_wp nc nr _fmt %-1.3f _on_cr { n ios_to_save _ }; | ||
+ | } | ||
+ | { Tstr_sg; | ||
+ | | ||
+ | str_sg _on_cr { d ^ do }; | ||
+ | sg_set _on_cr { d ^ do }; | ||
+ | sp_xyzs_txt; | ||
+ | sp_xyzs_txt_with_id _cr sp_xyzs_txt; | ||
+ | mag_sp_xyzs_txt; | ||
+ | mag_sp_xyzs_txt_with_id _cr mag_sp_xyzs_txt; | ||
+ | } | ||
+ | { Tndx_fom; | ||
+ | | ||
+ | } | ||
+ | { Ttry_space_groups; | ||
+ | An1 _cr fui; | ||
+ | An2 _cr fui; | ||
+ | An3 _cr fui; | ||
+ | Av1 _cr fud; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Ctest_a _cr prm_6; | ||
+ | Ctest_b _cr prm_6; | ||
+ | Ctest_c _cr prm_6; | ||
+ | Ctest_al _cr prm_6; | ||
+ | Ctest_be _cr prm_6; | ||
+ | Ctest_ga _cr prm_6; | ||
+ | } | ||
+ | { Taccumulate_phases_when; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tphase_penalties; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cdetermine_phases _cr prm_6 _def 15 _on_cr { n phase_penalties ^ }; | ||
+ | Cnumber_of_highest_intensities_to_work_with _cr prm_6 _def 200; | ||
+ | Cnumber_of_cycles_for_initial_intensity_determination _cr prm_6 _def 100; | ||
+ | Cmaximum_number_of_phase_configurations _cr prm_6 _def 500; | ||
+ | Cdetermine_phases_when _cr prm_6 _def 1; | ||
+ | Alink_with_surpressor_phase_penalties _cr fus; | ||
+ | | ||
+ | } | ||
+ | { Tomit_hkls_bin; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Comit_hkls _cr prm_6 nc fn { Tomh }; | ||
+ | } | ||
+ | { Tnormals_plot; | ||
+ | | ||
+ | } | ||
+ | { Thkl_F2; | ||
+ | | ||
+ | } | ||
+ | { Tsh_hkl; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Csh_Yij_prm nyd nc nsv type Th_ fn Th_ Flags Individual_Peak_Shapes; | ||
+ | | ||
+ | Csh_Cij_prm fn Th_ Flags Individual_Peak_Shapes; | ||
+ | } | ||
+ | { Thkl_similar_tag; | ||
+ | | ||
+ | } | ||
+ | { Thkl_lat; | ||
+ | hkl _cr aA; | ||
+ | march_dollases _array _cr aA; | ||
+ | | ||
+ | Cmarch_dollase_prm nyd _cr prm_10; | ||
+ | hkl_angles _array _cr aA; | ||
+ | | ||
+ | Chkl_I_d2Th_dL nr nmbu nc nsv nyd type Th_ fn Th_ local_ _on_cr { n locals ^ 6 phase } _tem Thkl_F2; | ||
+ | hkl_dets _tem Thkl_similar_tag; | ||
+ | hkls_all_save _on_cr { n hkl_dets ^ }; | ||
+ | omit_hkls_bin _cr aA _tem Tomit_hkls_bin; | ||
+ | phase_penaltiess _array _cr aA; | ||
+ | | ||
+ | normals_plots _array _cr aA; | ||
+ | | ||
+ | sh_hkls _array _cr aA; | ||
+ | | ||
+ | Apk_to_Mi nsv _def -1 type Th_; | ||
+ | | ||
+ | Carec _cr prm_7 fn_of " | ||
+ | Cbrec _cr prm_7 fn_of " | ||
+ | Ccrec _cr prm_7 fn_of " | ||
+ | lat_prms_prms _cr aA; | ||
+ | Ca _cr lp_abc pt th2 _alias lp fn Th_; | ||
+ | Cb _cr lp_abc pt th2 _alias lp fn Th_; | ||
+ | Cc _cr lp_abc pt th2 _alias lp fn Th_; | ||
+ | Cal _cr lp_albega pt th2 _alias lp _def 90 fn Th_; | ||
+ | Cbe _cr lp_albega pt th2 _alias lp _def 90 fn Th_; | ||
+ | Cga _cr lp_albega pt th2 _alias lp _def 90 fn Th_; | ||
+ | Clp_search _tem { Tndx_fom } nyd _on_cr { g cell_volume g hkls_all_save n on_cont0 ^ n on_cont2 ^ n on_first_ycalc ^ }; | ||
+ | Clp_search_fom nr nmbu nyd; | ||
+ | } | ||
+ | { Tatomic_interaction; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tocc_merge; | ||
+ | | ||
+ | } | ||
+ | { Tsites_to_restrain; | ||
+ | | ||
+ | Asite_to_restrain; | ||
+ | } | ||
+ | { Tsites_geometry; | ||
+ | | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tf0_f1_f11_atom; | ||
+ | Cf0 _cr prm_10 nyd _on_cr { n f0_f1_f11_atom ^ }; | ||
+ | Cf1 _cr prm_10 nyd _on_cr { n f0_f1_f11_atom ^ }; | ||
+ | Cf11 _cr prm_10 nyd _on_cr { n f0_f1_f11_atom ^ }; | ||
+ | } | ||
+ | { Tf0_f1_f11_atoms; | ||
+ | | ||
+ | Af0_f1_f11_atom _tem Tf0_f1_f11_atom; | ||
+ | } | ||
+ | { Tsite; | ||
+ | | ||
+ | Asite_layer _cr fus; | ||
+ | Ais_cation _cr fui; | ||
+ | Anum_posns _cr ioi _on_cr { n ios_to_save ^ }; | ||
+ | Aclosest _cr iod _on_cr { n ios_to_save ^ } _fmt %-12.6f; | ||
+ | Csite_inter nyd nc nr _on_cr { n val_errs ^ }; | ||
+ | Crand_xyz _cr prm_6 _on_cr { n vonc_2 site n site ^ }; | ||
+ | } | ||
+ | { Tstack; | ||
+ | Csx _cr stack_xyz; | ||
+ | Csy _cr stack_xyz; | ||
+ | Csz _cr stack_xyz; | ||
+ | | ||
+ | Agenerate_name_append _cr fus; | ||
+ | } | ||
+ | { Ttransition; | ||
+ | | ||
+ | | ||
+ | | ||
+ | At_to; | ||
+ | Ct_n nr nc nyd _cr prm_10 _on_cr { n val_errs ^ }; | ||
+ | | ||
+ | Ct_a _cr lxyz pt lay; | ||
+ | Ct_b _cr lxyz pt lay; | ||
+ | Ct_z _cr lxyz pt lay; | ||
+ | } | ||
+ | { Tgenerate_stack_sequences; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Atransition _tem Ttransition; | ||
+ | } | ||
+ | { Tstr_layers; | ||
+ | | ||
+ | Astr_layer; | ||
+ | | ||
+ | | ||
+ | Astack _tem Tstack; | ||
+ | } | ||
+ | { Tin_str_format; | ||
+ | | ||
+ | } | ||
+ | { Tpdf_convolute; | ||
+ | | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tpdf_for_pairs; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cpdf_convolute _tem Tpdf_convolute _cr pdf_conv_pairs; | ||
+ | } | ||
+ | { Tstr; | ||
+ | | ||
+ | str_xyzs; | ||
+ | pdf _on_cr { Cant_Thread_Over_Xdds }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | pdf_for_pairs _tem Tpdf_for_pairs; | ||
+ | grs_grid; | ||
+ | Asiv_s1 _cr fud _def 1.5; | ||
+ | Asiv_s2 _cr fud _def 2; | ||
+ | grs_inters _cr aA _array; | ||
+ | | ||
+ | box_inters _cr aA _array; | ||
+ | | ||
+ | atomic_interactions _cr aA _array; | ||
+ | | ||
+ | ai_anti_bumps _cr aA _array; | ||
+ | | ||
+ | occ_merges _cr aA _array _on_cr { M str }; | ||
+ | | ||
+ | sites_distances _cr aA _array; | ||
+ | | ||
+ | sites_angles _cr aA _array; | ||
+ | | ||
+ | sites_geometrys _cr aA _array; | ||
+ | | ||
+ | _on_cr { n all_sites_geometrys ^ n locals ^ } local_ ; | ||
+ | sites_flattens _cr aA _array; | ||
+ | | ||
+ | Csites_flatten_tol _cr prm_6; | ||
+ | str_layers _tem Tstr_layers _on_cr { M str Cant_Thread_Over_Xdds } _alias prm_bin; | ||
+ | | ||
+ | Asave_sequences _cr fus _on_cr { n fin5 generate_stack_sequences | ||
+ | Cgenerated_c nr nc _cr prm_6; | ||
+ | str_1 _cr aA; | ||
+ | misc_str _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | clp _cr aA; | ||
+ | | ||
+ | | ||
+ | Cfourier_map _tem Tfourier_map nyd nr _on_cr { n fin6 ^ }; | ||
+ | | ||
+ | hkl_planes _array _cr aA; | ||
+ | | ||
+ | str_grid; | ||
+ | atm_dets _array; | ||
+ | | ||
+ | Cstr_atm_det_wt nr; | ||
+ | | ||
+ | Cstr_atm_det_wt_fr nr; | ||
+ | mag_sg _cr aA; | ||
+ | | ||
+ | mag_sites_ndx _array _cr nou; | ||
+ | Atest_mag _cr fud _on_cr { n str_mag ^ }; | ||
+ | | ||
+ | str_mag_fm; | ||
+ | f_AB _cr aA; | ||
+ | f_A01 _cr f_AB_AB11 nsv; | ||
+ | f_A11 _cr f_AB_AB11 nsv; | ||
+ | f_B01 _cr f_AB_AB11 nsv; | ||
+ | f_B11 _cr f_AB_AB11 nsv; | ||
+ | protein _on_cr { g protein_As g protein_Bs M str }; | ||
+ | | ||
+ | | ||
+ | cif_bonds_angles; | ||
+ | | ||
+ | site_sg; | ||
+ | cds _cr aA _array; | ||
+ | cd _array; | ||
+ | | ||
+ | | ||
+ | Csite _tem { Tmin_max_r Tsite } _alias prm_bin; | ||
+ | Cx _cr xyz_coord; | ||
+ | Cy _cr xyz_coord; | ||
+ | Cz _cr xyz_coord; | ||
+ | | ||
+ | Aatom; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cf0_occ _on_cr { M atom } _fmt %-1.6f; | ||
+ | Cf1_occ _on_cr { M atom } _fmt %-1.6f; | ||
+ | Cf11_occ _on_cr { M atom } _fmt %-1.6f; | ||
+ | | ||
+ | Cmlx _cr mlxyz; | ||
+ | Cmly _cr mlxyz; | ||
+ | Cmlz _cr mlxyz; | ||
+ | Cmg _def -1.0e13; | ||
+ | Aadps _on_cr { d ^ chk d site adps }; | ||
+ | Cu11 _cr unn; | ||
+ | Cu22 _cr unn; | ||
+ | Cu33 _cr unn; | ||
+ | Cu12 _cr unn; | ||
+ | Cu13 _cr unn; | ||
+ | Cu23 _cr unn; | ||
+ | } | ||
+ | { Tstrs_ed; | ||
+ | | ||
+ | Cstr _cr scryst | ||
+ | | ||
+ | _tem { Tstr Tcomm_2 Tcomm_3 Thkl_lat TPhase_Powder_Single_crystal Tmin_max_r Trigids Tstr_sg Tscry1 } | ||
+ | | ||
+ | } | ||
+ | { Tout_recs; | ||
+ | | ||
+ | Ceqn _cr prm_10 nc Nr nmbu nyd; | ||
+ | Afmt _cr fus; | ||
+ | Afmt_err _cr fus; | ||
+ | } | ||
+ | { Tout_rec_ndx; | ||
+ | | ||
+ | } | ||
+ | { TPhase_Powder_Single_crystal; | ||
+ | | ||
+ | pk_sum_limits; | ||
+ | Call_scale_pks fn Th_; | ||
+ | xy_phase _cr xy_data; | ||
+ | Cr_bragg _on_cr { n ios_to_save ^ } nc nr; | ||
+ | pk_to_Iobs nsv; | ||
+ | pk_to_Iobs_err nsv; | ||
+ | I_after_scale_pks nsv; | ||
+ | I_no_scale_pks nsv; | ||
+ | Cdel_approx _cr prm_10 nr _def 0.25; | ||
+ | phase_outs _array _cr aA; | ||
+ | | ||
+ | phase_outs_Xs _array _cr aA; | ||
+ | | ||
+ | atom_outs _array _cr aA; | ||
+ | | ||
+ | mag_atom_outs _array _cr aA; | ||
+ | | ||
+ | Aphase_name _cr fus; | ||
+ | Cremove_phase _cr prm_6 _on_cr { n remove_phases ^ } nc nr; | ||
+ | Cscale _def 1; | ||
+ | phase_quant _cr aA _on_cr { M phase }; | ||
+ | | ||
+ | { | ||
+ | n smv ^ | ||
+ | g mixture_MAC | ||
+ | g mixture_density_g_on_cm3 | ||
+ | n val_errs ^ | ||
+ | }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Csmv _on_cr { g cell_mass g cell_volume | ||
+ | Cweight_percent _on_cr { n val_errs ^ } Nr nyd; | ||
+ | | ||
+ | | ||
+ | Csum_smvs_minus_this _on_cr { n val_errs ^ } Nr nyd; | ||
+ | Cauto_scale _on_cr { n val_errs ^ E phase n ^ _ } nr nc; | ||
+ | } | ||
+ | { Tx_p; | ||
+ | | ||
+ | Cscale_phase_X _cr xdd_scale_phase_X nyd fn Tx; | ||
+ | } | ||
+ | { Tpeaks_buffer_based_on; | ||
+ | | ||
+ | Cpeak_buffer_based_on_tol nr fn Th_ _cr prm_10; | ||
+ | } | ||
+ | { TPhase_Powder; | ||
+ | | ||
+ | arca_prms _cr nou _array; | ||
+ | Clor_conv _on_cr { n arca_prms ^ } fn Th_; | ||
+ | Cgauss_conv _on_cr { n arca_prms ^ } fn Th_; | ||
+ | peaks_buffer_based_on _array _on_cr { n pks_buf ^ } _tem Tpeaks_buffer_based_on; | ||
+ | Cth2_offset_eqn fn Th_ type Th_; | ||
+ | Cpk_xo_eqn fn Th_ type Th_; | ||
+ | Cnumerical_area _on_cr { n val_errs ^ } nr nc; | ||
+ | amorphous_phase _cr aA; | ||
+ | scale_phase_Xs _array _on_cr { 6 phase }; | ||
+ | | ||
+ | fte_convs _array _tem Tfte_convs _on_cr { n arca_prms ^ n hr_convs ^ } Flags Fcr _alias bfte_convs; | ||
+ | WPPM_fte_convs _array _tem TWPPM_fte_convs _on_cr { n arca_prms ^ n hr_convs ^ Cant_Thread_Over_Xdds } Flags Fcr _alias { bfte_convs prm_bin }; | ||
+ | | ||
+ | Cpk_buffer_step _cr prm_6 nsv type Th_ fn Th_ nc _on_cr { j ^ =50*Peak_Calculation_Step }; | ||
+ | Cpeak_buffer_similar_tag _cr prm_10 nr nyd _on_cr { 6 phase }; | ||
+ | pks_buf _array; | ||
+ | fp; | ||
+ | pv; | ||
+ | | ||
+ | spv; | ||
+ | Apk_type _def fp _cr fus; | ||
+ | } | ||
+ | { Tiprms; | ||
+ | | ||
+ | iprms _cr aA _array; | ||
+ | Ciprm _def 1000; | ||
+ | } | ||
+ | { Tcreate_pks_name; | ||
+ | | ||
+ | } | ||
+ | { Txprms; | ||
+ | | ||
+ | | ||
+ | | ||
+ | xprms _cr aA _array; | ||
+ | Cxo; | ||
+ | } | ||
+ | { Tdprms; | ||
+ | dprms _cr aA _array; | ||
+ | Cdprm; | ||
+ | } | ||
+ | { Tlebail; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tgen_fit_obj; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cmin_X _cr min_max_X fn { Tx }; | ||
+ | Cmax_X _cr min_max_X fn { Tx }; | ||
+ | Cfo_transform_X _cr prm_10 nyd fn Tx _on_cr { n gen_fit_obj ^ }; | ||
+ | } | ||
+ | { Tepw_corr; | ||
+ | | ||
+ | } | ||
+ | { Tx_ps; | ||
+ | | ||
+ | Cd_spacing_to_energy_in_eV_for_f1_f11 _cr prm_10 nr fn Th_; | ||
+ | phase_ndx _cr nou _array; | ||
+ | Aneutron _cr aA; | ||
+ | fit_objs _cr nou _array; | ||
+ | Cgarca _cr prm_6 type Th_ fn Th_ nc _on_cr { j ^ =Peak_Calculation_Step }; | ||
+ | xdd_outs _array _cr aA; | ||
+ | | ||
+ | pre_rwp _cr nou _array _on_cr { M xdd }; | ||
+ | Cdegree_of_crystallinity _on_cr { n val_errs ^ } nr nc; | ||
+ | Aout_Tji _on_cr { n fin6 ^ }; | ||
+ | | ||
+ | Csum_smvs Nr nyd; | ||
+ | | ||
+ | Ccrystalline_area _on_cr { n val_errs ^ } Nr nyd; | ||
+ | Camorphous_area _on_cr { n val_errs ^ } Nr nyd; | ||
+ | | ||
+ | | ||
+ | | ||
+ | spiked_mwps _cr nou _array; | ||
+ | Cwt_amor_orig nyd Nr; | ||
+ | | ||
+ | Aelemental_composition _on_cr { n ios_to_save ^ }; | ||
+ | | ||
+ | Aelement; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Aelement_known _cr element _on_cr { g sum_el_known_diff }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cyobs_eqn nr fn { Tx }; | ||
+ | xy_ycalc _cr xy_data; | ||
+ | Alaue_lam _cr fucd _on_cr { M xdd }; | ||
+ | xy_yobs; | ||
+ | xobs _on_cr { n xy_yobs ^ }; | ||
+ | | ||
+ | | ||
+ | Ctof_t1 _cr prm_10 nr _def 1; | ||
+ | Axdd_path_name; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cchi2 nyd nr nc nsv fn { Ty Tx } | ||
+ | | ||
+ | M xdd | ||
+ | n penalties ^ | ||
+ | n val_errs ^ | ||
+ | }; | ||
+ | xdd_sums _array _cr aA _on_cr { M xdd }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cweighting nyd nsv nc nr fn { Ty Tx } _def -9999; | ||
+ | Cyobs_to_xo_posn_yobs _on_cr { d xdd_path_name gui_reload n on_first_ycalc ^ } fn { Tx Th_ }; | ||
+ | Crebin_with_dx_of _cr prm_6 _on_cr { d xdd_path_name gui_reload } fn { Tx } _tem Trebin_start_x_at; | ||
+ | Crebin_tollerance_in_Y _cr prm_6 _on_cr { d xdd_path_name gui_reload }; | ||
+ | | ||
+ | Cmax_yobs nr nyd; | ||
+ | Cmin_yobs nr nyd; | ||
+ | sf_X; | ||
+ | | ||
+ | | ||
+ | Cextra_X_left _cr prm_6 _def 0.5; | ||
+ | Cextra_X_right _cr prm_6 _def 0.5; | ||
+ | Asmooth _on_cr { d xdd_path_name gui_reload }; | ||
+ | excls _array; | ||
+ | | ||
+ | Cbkg nc nyd nsv _on_cr { n fit_objs ^ M xdd }; | ||
+ | Cforce_chubychev_positive _cr prm_6 nmbu _def 0; | ||
+ | xy_bkg _cr xy_data _on_cr { M xdd }; | ||
+ | bkg_recs _array _cr aA; | ||
+ | | ||
+ | } | ||
+ | { Ttags; | ||
+ | tags _cr aA _array; | ||
+ | Atag _cr fua _on_cr { n tags_all ^ }; | ||
+ | | ||
+ | Atag_2 _cr fua _on_cr { n tags_all_2 ^ }; | ||
+ | } | ||
+ | { Tcomm_2; | ||
+ | | ||
+ | lam search_up _on_cr { U pk_to_Lam }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | lam_rec; | ||
+ | | ||
+ | Clo _cr lam_prm pt ~pk fn Th_ Flags Ffsti; | ||
+ | Cla _cr conv_prm pt ~pk fn Th_ Flags Ffsti; | ||
+ | Clh _cr lam_prm _on_cr { 6 lam_rec } pt ~pk fn Th_ Flags Ffsti; | ||
+ | Clg _cr lam_prm _on_cr { 6 lam_rec } pt ~pk fn Th_ Flags Ffsti; | ||
+ | | ||
+ | | ||
+ | | ||
+ | scale_pks _cr aA _array; | ||
+ | | ||
+ | } | ||
+ | { Tcomm_3; | ||
+ | | ||
+ | prms_10 _array; | ||
+ | | ||
+ | pen_comm _cr aA _array; | ||
+ | | ||
+ | g_outs _array _cr aA; | ||
+ | | ||
+ | out_recs _array _tem Tout_recs _cr aA; | ||
+ | fns_10 _array _cr aA; | ||
+ | | ||
+ | fn_10_args _cr aA _array; | ||
+ | | ||
+ | locals _array _cr nou _on_cr { n all_locals ^ }; | ||
+ | locals_owns _array _cr aA; | ||
+ | | ||
+ | user_ys _array _cr aA; | ||
+ | | ||
+ | } | ||
+ | { Tscrysts; | ||
+ | | ||
+ | Cxdd _cr xdd_scryst _tem { Tx_ps Tcomm_2 Tcomm_3 Tfit_stats Tmin_max_r Tref_and_non_ref_prms Ttags Tf0_f1_f11_atoms } _alias { prm_bin single_crystal } | ||
+ | | ||
+ | j x_calculation_step 1 n xdd_fit_ndx _ d xdd_path_name gui_reload | ||
+ | }; | ||
+ | | ||
+ | | ||
+ | Cstr _cr scryst | ||
+ | | ||
+ | n fit_objs ^ | ||
+ | n phase_ndx ^ | ||
+ | n fin4 ^ | ||
+ | } | ||
+ | _tem { Tstr Tcomm_2 Tcomm_3 Thkl_lat TPhase_Powder_Single_crystal Tmin_max_r Trigids Tstr_sg Tscry1 Ttags Tf0_f1_f11_atoms } | ||
+ | | ||
+ | } | ||
+ | { Tscry1; | ||
+ | scry1 _cr aA; | ||
+ | Aion_err_toll _def 0 _cr fud; | ||
+ | Akeep_N_I_values _cr fui; | ||
+ | pk_to_xi nsv _cr scpk_to_xi type { Ty }; | ||
+ | pk_to_yobs nsv _cr scpk_to_yobs type { Ty }; | ||
+ | pk_to_ycalc nsv _cr scpk_to_ycalc type { Ty }; | ||
+ | pk_to_sigmayobs nsv _cr scpk_to_sigmayobs type { Ty }; | ||
+ | pk_to_Mobs nsv; | ||
+ | pk_to_Laue_Lam nsv; | ||
+ | CFlack _on_cr { M str }; | ||
+ | } | ||
+ | { Thkli; | ||
+ | | ||
+ | | ||
+ | str_sg _on_cr { d ^ do }; | ||
+ | sg_set _on_cr { d ^ do }; | ||
+ | | ||
+ | Ad_for_out _cr iod _on_cr { n val_errs ^ } _fmt %-12.6f; | ||
+ | | ||
+ | Ath2_for_out _cr iod _on_cr { n val_errs ^ } _fmt %-12.5f; | ||
+ | } | ||
+ | { Tuser_y_num_hats; | ||
+ | | ||
+ | } | ||
+ | { Trebin_start_x_at; | ||
+ | | ||
+ | } | ||
+ | { Tuser_y_exp_conv; | ||
+ | | ||
+ | } | ||
+ | { Tuser_y; | ||
+ | | ||
+ | xye_fmt _cr aA; | ||
+ | xy_yobs; | ||
+ | xobs _on_cr { n xy_yobs ^ }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Crebin_min_merge _cr prm_6 _def 10; | ||
+ | | ||
+ | Cuser_y_hat _tem Tuser_y_num_hats nyd; | ||
+ | Cuser_y_exp_conv_const _tem Tuser_y_exp_conv nyd; | ||
+ | Cuser_y_gauss_fwhm nyd; | ||
+ | Cuser_y_lor_fwhm nyd; | ||
+ | } | ||
+ | { Tdstrs; | ||
+ | | ||
+ | Cstr _on_cr | ||
+ | { | ||
+ | n fit_objs ^ | ||
+ | n phase_ndx ^ | ||
+ | } | ||
+ | _tem { Tstr Thkl_lat TPhase_Powder_Single_crystal TPhase_Powder Tcomm_1 Tcomm_2 Tcomm_3 Tmin_max_r Tstr_sg Ttags Trigids Tf0_f1_f11_atoms } _alias { prm_bin phase hkl_p fo }; | ||
+ | } | ||
+ | { Tpdf_num_hats; | ||
+ | | ||
+ | } | ||
+ | { Tpdf_generate; | ||
+ | Cdr _cr prm_10 nr nyd _def 0.01; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Chat _cr prm_10 nr nyd _tem Tpdf_num_hats; | ||
+ | } | ||
+ | { Txdds; | ||
+ | | ||
+ | Cxdd nr nyd nc _tem { Tx_ps Tx_p Tcomm_1 Tcomm_2 Tcomm_3 Tfit_stats Tmin_max_r Tref_and_non_ref_prms Ttags Tf0_f1_f11_atoms } _alias prm_bin | ||
+ | | ||
+ | n xdd_fit_ndx ^ | ||
+ | }; | ||
+ | xdd_1 _cr aA; | ||
+ | Arange _cr fui _def 1; | ||
+ | Cradius_p _cr prm_6 search_up _on_cr { j ^ 217.5 }; | ||
+ | Cradius_s _cr prm_6 search_up _on_cr { j ^ 217.5 }; | ||
+ | remove_phases _array _on_cr { n on_cont2 ^ g do_errors }; | ||
+ | Cgui_add_bkg _cr prm_6 nr nyd _on_cr { M xdd } _def 1; | ||
+ | Apdf_data _cr aA _on_cr { M xdd }; | ||
+ | pdf_generate _tem Tpdf_generate _on_cr { n fin6 ^ }; | ||
+ | | ||
+ | Cgen_fit_obj _on_cr { n fit_objs ^ } _tem { Tgen_fit_obj Tcomm_3 } _alias fo; | ||
+ | xis _array _cr aA; | ||
+ | Cxi _on_cr { n fit_objs ^ n phase_ndx ^ g pk_buffer_step } | ||
+ | _tem { TPhase_Powder TPhase_Powder_Single_crystal Tcomm_1 Tcomm_2 Tcomm_3 Txprms Tiprms Tlebail Ttags } _alias { prm_bin phase fo }; | ||
+ | dis _array _cr aA; | ||
+ | Cdi _on_cr { n fit_objs ^ n phase_ndx ^ g pk_buffer_step } | ||
+ | _tem { TPhase_Powder TPhase_Powder_Single_crystal Tcomm_1 Tcomm_2 Tcomm_3 Tdprms Tiprms Tlebail Ttags } _alias { prm_bin phase fo }; | ||
+ | hklis _array _cr aA; | ||
+ | Chkli _on_cr { n fit_objs ^ n phase_ndx ^ g pk_buffer_step } | ||
+ | _tem { Thkli TPhase_Powder TPhase_Powder_Single_crystal Tcomm_1 Tcomm_2 Tcomm_3 Thkl_lat Tiprms Tlebail Ttags } _alias { prm_bin phase hkl_p fo }; | ||
+ | | ||
+ | Cstr _on_cr | ||
+ | { | ||
+ | n fit_objs ^ | ||
+ | n phase_ndx ^ | ||
+ | n fin4 ^ | ||
+ | g pk_buffer_step | ||
+ | } | ||
+ | _tem { Tstr Thkl_lat TPhase_Powder_Single_crystal TPhase_Powder Tcomm_1 Tcomm_2 Tcomm_3 Tmin_max_r Tstr_sg Ttags Trigids Tf0_f1_f11_atoms } _alias { prm_bin phase hkl_p fo }; | ||
+ | dstrs _cr aA _tem Tdstrs; | ||
+ | | ||
+ | } | ||
+ | { Tout_prm_vals; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tf_atom_type; | ||
+ | | ||
+ | Af0 _cr fud; | ||
+ | } | ||
+ | { Tscale_Aij; | ||
+ | | ||
+ | AAij _cr fud nsv; | ||
+ | } | ||
+ | { Tfourier_map; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Af_atom_type _tem Tf_atom_type; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tcf_hkl_file; | ||
+ | | ||
+ | } | ||
+ | { Tatp; | ||
+ | | ||
+ | } | ||
+ | { Tactivate; | ||
+ | | ||
+ | } | ||
+ | { Txyzo; | ||
+ | Cx _cr prm_10; | ||
+ | Cy _cr prm_10; | ||
+ | Cz _cr prm_10; | ||
+ | | ||
+ | } | ||
+ | { Tpick_atoms; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Comit _cr prm_10 _on_cr { M pick_atoms } _def 1; | ||
+ | | ||
+ | origin_omit _cr aA _tem Txyzo _on_cr { g x g y g z g or_occ }; | ||
+ | | ||
+ | | ||
+ | insert_at _cr aA _tem Txyzo; | ||
+ | } | ||
+ | { Tatp_ymm_err; | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tcharge_flipping; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Ca _cr prm_6; | ||
+ | Cb _cr prm_6; | ||
+ | Cc _cr prm_6; | ||
+ | Cal _cr prm_6 _def 90; | ||
+ | Cbe _cr prm_6 _def 90; | ||
+ | Cga _cr prm_6 _def 90; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cmin_F_non_weak _cr prm_6 _def 0; | ||
+ | Cmin_d _cr prm_6; | ||
+ | Cdelete_observed_reflections _cr prm_6 fn { Td Tdinv }; | ||
+ | Cfraction_density_to_flip _cr prm_6 _def 0.75; | ||
+ | Cbreak_cycle_if_true _cr prm_6; | ||
+ | Cfraction_reflections_weak _cr prm_6 _def 0; | ||
+ | Cfind_origin _def 1 _on_cr { M charge_flipping g shift }; | ||
+ | | ||
+ | | ||
+ | Ccorrect_for_temperature_effects _cr prm_6 _def 1; | ||
+ | Cscale_F000 _cr prm_6; | ||
+ | | ||
+ | Ccf_out_fc_file _cr sprm nr nyd nc mhe; | ||
+ | Cfc_with_d_E _cr prm_10 _def 0; | ||
+ | Ccf_plot_fit _cr prm_10 _def 0; | ||
+ | atm_dis_dets; | ||
+ | Cuser_threshold _cr prm_6; | ||
+ | Cpick_atoms_when _cr prm_6 _on_cr { M charge_flipping }; | ||
+ | Cview_cloud _cr prm_6 _def 1; | ||
+ | Ccf_cloud_add _cr prm_10 _def 0; | ||
+ | hkl_planes _array _cr aA; | ||
+ | | ||
+ | neutron _cr aA _on_cr { M charge_flipping }; | ||
+ | Cd_spacing_to_energy_in_eV_for_f1_f11 _cr prm_10 nr fn Th_; | ||
+ | atm_dets _array; | ||
+ | | ||
+ | Ccf_plot_histo _cr prm_6; | ||
+ | Ccf_set_phases _on_cr { M charge_flipping }; | ||
+ | | ||
+ | Aset_initial_phases_to _cr fus; | ||
+ | | ||
+ | Crandomize_initial_phases_by _cr prm_6 _on_cr { M charge_flipping }; | ||
+ | atp_weak _array | ||
+ | | ||
+ | atp_non_weak _array _cr aA; | ||
+ | | ||
+ | atp_weak_rand_plus_minuss _array _cr aA; | ||
+ | | ||
+ | atp_non_weak_rand_plus_minuss _array _cr aA; | ||
+ | | ||
+ | | ||
+ | Capply_exp_scale _cr prm_6 _def 1; | ||
+ | Cexp_scale_b_start _cr prm_6 _def 0.3; | ||
+ | Cscale_F _cr prm_6 _def 1 fn { Td Tdinv }; | ||
+ | Cscale_E _cr prm_6 _def 1 fn { Td Tdinv }; | ||
+ | Cscale_weak_reflections _def 1 _on_cr { M charge_flipping } fn { Td Tdinv } _tem { Tactivate Tatp }; | ||
+ | Cscale_non_weak_reflections _def 1 _on_cr { M charge_flipping } fn { Td Tdinv } _tem { Tactivate Tatp }; | ||
+ | | ||
+ | Cscale_flipped _cr prm_6 _def 0; | ||
+ | Csymmetry_obey_0_to_1 _def 0 _on_cr { M charge_flipping g sym_err g find_origin }; | ||
+ | Cscale_density_below_threshold; | ||
+ | Chistogram_match_scale_fwhm _on_cr { n on_new_d_ndx ^ }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | pick_atomss _array _on_cr { M charge_flipping }; | ||
+ | | ||
+ | flips _cr aA; | ||
+ | Cflip_equation _tem { Tactivate }; | ||
+ | Cflip_regime_2 _tem { Tactivate }; | ||
+ | Cflip_regime_3 _tem { Tactivate }; | ||
+ | Cflip_regime_4 _tem { Tactivate }; | ||
+ | Cflip_neutron _def 0.4 _tem { Tactivate }; | ||
+ | | ||
+ | Ctangent_scale_difference_by _cr prm_6 _def 1; | ||
+ | Ctangent_num_h_process _cr prm_6 _def -1; | ||
+ | Ctangent_num_h_read _cr prm_6; | ||
+ | Ctangent_num_k_read _cr prm_6; | ||
+ | Ctangent_num_h_keep _cr prm_6; | ||
+ | Ctangent_max_triplets_per_h _cr prm_6 _def 30; | ||
+ | Ctangent_min_triplets_per_h _cr prm_6 _def 1; | ||
+ | Ctangent_tiny _cr prm_6 _def 0.01; | ||
+ | Ctangent_max_al_sum_allowed _cr prm_6 _def 2; | ||
+ | Ctangent_include _cr prm_6 _def 0; | ||
+ | | ||
+ | Abeen_there_i _cr fud nsv _def 0; | ||
+ | Abeen_there_0 _cr fud nsv _def 0; | ||
+ | Citers_since_last_best _cr prm_6 nc nsv; | ||
+ | Ccycles_since_last_best _cr prm_6 nc nsv; | ||
+ | Cnum_observed_reflections_above_d_min _cr prm_6 nc nsv; | ||
+ | Cphase_difference _cr prm_6 nc nsv; | ||
+ | Cinitial_phase _cr prm_6 nc nsv; | ||
+ | Ae _cr fud nsv; | ||
+ | Aei _cr fud nsv; | ||
+ | AF2 _cr fud nsv; | ||
+ | Cmin_density _cr prm_6 nc nsv; | ||
+ | Cmax_density _cr prm_6 nc nsv; | ||
+ | Cthreshold nsv _cr prm_6 nc; | ||
+ | Adensity _cr fud nsv type { Tden }; | ||
+ | Ad_squared_inverse _cr fud nsv type { Tdinv }; | ||
+ | Calpha_sum _cr prm_6 nc nsv _on_cr { M charge_flipping }; | ||
+ | CF000 _cr prm_6 nc nsv; | ||
+ | Csym_err _cr prm_6 nc nsv _on_cr { M charge_flipping }; | ||
+ | } | ||
+ | { Tglobal_sg; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | } | ||
+ | { Tkernel _tem Tkernel; | ||
+ | | ||
+ | load_xdd_type_data _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | macros _on_cr { j ^ topas.inc }; | ||
+ | Acalc_for_index _cr fui _def 17; | ||
+ | Acalc_for_cf _cr fui _def 11; | ||
+ | Acalc_for_non _cr fui _def 3; | ||
+ | Anum_runs _cr fui _def 1; | ||
+ | Aprocess_marker _cr fui; | ||
+ | Acloud_run_number _cr fui _def -1; | ||
+ | Asuspend_writing_to_log_file _cr fui _def 1; | ||
+ | nsv_stuff _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | hkl_pk_to _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | riet_app_3 _on_cr { n in_deriv ^ }; | ||
+ | | ||
+ | Apks_deriv _cr timing | ||
+ | Anormal_sol _cr timing | ||
+ | Atime_use_ex _cr timing | ||
+ | Atime_line_min _cr timing | ||
+ | Atime_AYd _cr timing | ||
+ | Atime_pend _cr timing | ||
+ | Atime_ycd _cr timing | ||
+ | Atime_yc _cr timing | ||
+ | Atime_pens _cr timing | ||
+ | Atime_aydot _cr timing | ||
+ | fit_0 _cr aA; | ||
+ | post_iter _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | on_first_ycalc _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | Afft_max_order _cr fui; | ||
+ | gui_ref_reset _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | gui_ref_update _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | kgui_texts _cr aA _array; | ||
+ | | ||
+ | fit_1 _cr aA; | ||
+ | fin4 _cr nou _array; | ||
+ | fin5 _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | fin6 _cr nou _array _on_ex { W ^ fin6 W all_outs fin6 }; | ||
+ | Afin5_flags _cr fui; | ||
+ | on_cont0 _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | on_cont1 _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | on_cont11 _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | on_cont2 _cr nou _array _on_cr { M riet_app_3 }; | ||
+ | fit_6 _cr aA; | ||
+ | all_sites_geometrys _cr nou _array; | ||
+ | Aload_raw_single; | ||
+ | Aload_brml_single; | ||
+ | Achk_name_same _cr fui; | ||
+ | fit_2 _cr aA; | ||
+ | use_old_disp _cr aA; | ||
+ | tags_all _cr nou _array; | ||
+ | tags_all_2 _cr nou _array; | ||
+ | do_errors _cr aA; | ||
+ | out_A_matrixs _cr aA _array; | ||
+ | | ||
+ | AA_matrix_prm_filter _cr fus; | ||
+ | AA_matrix _cr ac_matrix _on_cr { n ios_to_save ^ }; | ||
+ | AA_matrix_normalized _cr ac_matrix_norm _on_cr { n ios_to_save ^ }; | ||
+ | AC_matrix _cr ac_matrix | ||
+ | AC_matrix_normalized _cr ac_matrix_norm _on_cr { n ios_to_save ^ }; | ||
+ | Apercent_zeros_before_sparse_A _cr fud _def 60; | ||
+ | Averbose _cr fui _def 1; | ||
+ | process_times _cr aA; | ||
+ | continue_ref _cr aA; | ||
+ | no_normal_eqs _cr aA; | ||
+ | Aconserve_memory _cr fui; | ||
+ | Aend_ref _cr fui; | ||
+ | | ||
+ | Abreak_process _cr fui; | ||
+ | lnched _cr aA; | ||
+ | mag_j0_j2s _array; | ||
+ | | ||
+ | | ||
+ | Ccharge_flipping | ||
+ | _tem { Tcharge_flipping Tcomm_3 Tfourier_map Tstr_sg Tcomm_2 } | ||
+ | | ||
+ | index _tem Ttags; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Cindex_d nr; | ||
+ | | ||
+ | | ||
+ | Atry_space_groups _tem Ttry_space_groups; | ||
+ | | ||
+ | ndx_det _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | fit_3 _cr aA; | ||
+ | | ||
+ | Cquick_refine_remove _cr prm_6; | ||
+ | Cquick_refine_No _cr prm_6; | ||
+ | Cquick_refine_cycle_iter_start _cr prm_6 _def 2; | ||
+ | | ||
+ | Cout_file _cr sprm nr nyd nc mhe; | ||
+ | Ainp_in_tag _cr fui; | ||
+ | Ainp_path _cr fus; | ||
+ | Ainp_path_name _cr fus; | ||
+ | Afile_for_sols _cr fus _on_cr { M riet_app_3 }; | ||
+ | Aerror_out _tem Tout_rec_ndx _on_cr { n last_out ^ }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Asystem_before_save_OUT _cr fus; | ||
+ | | ||
+ | Asystem_after_save_OUT _cr fus; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | CA_matrix_memory_allowed_in_Mbytes _cr prm_6; | ||
+ | CA_matrix_elements_tollerance _cr prm_6; | ||
+ | | ||
+ | Crandomize_on_errors_buffer _cr prm_6 _def 200; | ||
+ | Callowed_visits _cr prm_6 _def 5; | ||
+ | Crandomize_on_errors_do _cr prm_6 _def 1; | ||
+ | Ct_scaler_1 _cr prm_6 _def 1; | ||
+ | Ct_scaler_2 _cr prm_6 _def 2.0; | ||
+ | Ct_scaler_3 _cr prm_6 _def 1.02; | ||
+ | Ct_scaler_4 _cr prm_6 nc _def .9; | ||
+ | Ct_scaler_5 _cr prm_6 _def .98; | ||
+ | Ct_scaler_6 _cr prm_6 nc _def 1; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | pre_calc_derivs _cr nou _array _on_cr { M non_fit }; | ||
+ | on_converged _cr nou _array _on_cr { M non_fit }; | ||
+ | pre_iter _cr nou _array _on_cr { M non_fit }; | ||
+ | post_iter_2 _cr nou _array _on_cr { M non_fit }; | ||
+ | pu1 _cr nou _array _on_cr { M non_fit }; | ||
+ | fit_4 _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Ctemperature _cr prm_6 nc _def 1; | ||
+ | CTi nr nc; | ||
+ | tempers _cr aA _array; | ||
+ | | ||
+ | use_best_values _cr aA; | ||
+ | stop_rewind _cr aA; | ||
+ | save_values _cr aA; | ||
+ | next_temp _cr aA; | ||
+ | not_start_of_anneal _cr aA; | ||
+ | Aon_best_goto _cr fus; | ||
+ | on_best_rewind _cr aA; | ||
+ | | ||
+ | | ||
+ | Apen_Ai _cr fud nsv; | ||
+ | Apen_Aii _cr fud nsv; | ||
+ | Apen_Pi _cr fud nsv; | ||
+ | Apen_Pii | ||
+ | Cpen_weight _cr prm_10 nr nc nsv nyd _on_cr { M non_fit }; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | fit_5 _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | global_sg _tem Tglobal_sg; | ||
+ | | ||
+ | prm_stuff _cr aA; | ||
+ | | ||
+ | Cprm_6 _cr prm_6 nyd; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Aout_prm_vals_per_iteration _cr out_prm_vals _tem Tout_prm_vals _on_cr { n pre_iter ^ n on_converged ^ }; | ||
+ | | ||
+ | Aout_prm_vals_on_convergence _cr out_prm_vals _tem Tout_prm_vals _on_cr { n on_converged ^ }; | ||
+ | | ||
+ | Cfraction_of_yobs_to_resample _def 0.37 _cr prm_6; | ||
+ | determine_values_from_samples _cr aA; | ||
+ | resample_from_current_ycalc _cr aA; | ||
+ | | ||
+ | out_dependences_for _on_cr { n fin5 ^ }; | ||
+ | | ||
+ | out_dependences _on_cr { n fin5 ^ }; | ||
+ | penalties _cr nou _array; | ||
+ | min_max_r _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | xdd_fit_ndx _cr nou _array; | ||
+ | xdds_pre_calc _cr nou _array _on_cr { 4 non_fit }; | ||
+ | xdds_post_calc _cr nou _array _on_cr { 4 non_fit }; | ||
+ | xdds_misc _cr aA; | ||
+ | | ||
+ | | ||
+ | | ||
+ | Apk_to_FT_K _cr fud nsv type { TFT_K }; | ||
+ | Apk_to_WPPM_L _cr fud nsv type { TWPPM_L }; | ||
+ | AWPPM_dL _cr fud nsv; | ||
+ | AWPPM_Ln_k _cr fud nsv Flags ansv; | ||
+ | Aft_0 _cr fud nsv Flags ansv; | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | scrysts _tem Tscrysts _alias prm_bin _cr aA; | ||
+ | xdds _tem Txdds _alias prm_bin _cr aA; | ||
+ | } | ||
+ | end_templates | ||
+ | |||
+ | </ |