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====== Get(parameters) ======
It's often useful to "Get" parameters to use in INP files or for writing out. For example, if you wanted to equate cell parameters for a tetragonal structure you might use:
a @ 4.132
b = Get(a);
There are hundreds of different parameters you can "Get". Try searching the technical reference manual or topas.inc.
You could also try looking through the text below. This is a text version of the file rttem9.dxx in your TOPAS directory. It contains some TOPAS definitions. It's not meant to be user-friendly!
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).
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 { r pk_to_D } }
{ 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 { r pk_to_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 { r pk_to_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 {
FMT_EL
} }
{ el_wtp {
FMT_EL
} }
{ el_wtp_known {
FMT_EL
} }
{ 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);
fmt_val %-1.7f
} }
{ la {
del 0.01
min .00001
max = 2 Val + .1;
FMT_5
} }
{ lh {
del = .01 Abs(Val) + 3 17.453293 (1/Tan(Get(pk_to_Th))) Get(x_calculation_step);
min 1e-6
max 5
FMT_5
} }
{ lg {
min 1e-6
max 5
del = .001 Abs(Val) + 3 17.453293 (1/Tan(Get(pk_to_Th))) Get(x_calculation_step);
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;
fmt_val %-.9g fmt_err %-.4g
} }
{ x {
del = Constant(.1 / Get(a));
min = Val-Constant(1/Get(a));
max = Val+Constant(1/Get(a));
FMT_5
} }
{ y {
del = Constant(.1 / Get(b));
min = Val-Constant(1/Get(b));
max = Val+Constant(1/Get(b));
FMT_5
} }
{ z {
del = Constant(.1 / Get(c));
min = Val-Constant(1/Get(c));
max = Val+Constant(1/Get(c));
FMT_5
} }
{ sx {
del = Constant(.1 / Get(a));
min = Val-Constant(1/Get(a));
max = Val+Constant(1/Get(a));
FMT_5
} }
{ sy {
del = Constant(.1 / Get(b));
min = Val-Constant(1/Get(b));
max = Val+Constant(1/Get(b));
FMT_5
} }
{ sz {
del = Constant(.1 / Get(c));
min = Val-Constant(1/Get(c));
max = Val+Constant(1/Get(c));
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
max 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
fmt_val %.9g fmt_err %.9g
} }
{ loc_10 {
del .00001
fmt_val %.9g fmt_err %.9g
} }
{ cell_volume { fmt_val %-1.3f fmt_err %-1.3f } }
{ cell_mass { fmt_val %-1.3f fmt_err %-1.3f } }
{ 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/Get(radius_p))) < (Get(x_calculation_step) C_PI_on_180), 1, -1) (Val 0.01 + Get(x_calculation_step) C_PI_on_180);
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 { H_DEL__ } }
{ pv_lor { LOR_DEL__ } }
{ h1 { H_DEL__ } }
{ h2 { H_DEL__ } }
{ spv_h1 { H_DEL__ } }
{ spv_h2 { H_DEL__ } }
{ spv_l1 { LOR_DEL__ } }
{ spv_l2 { LOR_DEL__ } }
{ whole_hat { CONV_DEL_PVE__ MIN_FMT_PVE_ } }
{ hat_prm { CONV_DEL_PVE__ MIN_FMT_PVE_ } }
{ lor_conv { CONV_DEL_PVE__ MIN_FMT_PVE_ } }
{ gauss_conv { CONV_DEL_PVE__ MIN_FMT_PVE_ } }
{ half_hat { CONV_DEL__ FMT_5 } }
{ one_on_x_prm { CONV_DEL__ FMT_5 } }
{ exp_limit { CONV_DEL__ FMT_5 } }
{ exp_prm { CONV_DEL__ FMT_5 } }
{ circles_prm { CONV_DEL__ FMT_5 } }
{ 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
fmt_val %-.9g fmt_err %-.4g
dr def_iprm
} }
{ rotate_prm {
min = Val-180;
max = Val+180;
del 1
FMT_5
} }
{ rx {
min = If(Get(in_cart), Val-1, Val-Constant(1/Get(a)));
max = If(Get(in_cart), Val+1, Val+Constant(1/Get(a)));
del = If(Get(in_cart), .1, Constant(.1/Get(a)));
FMT_5
} }
{ ry {
min = If(Get(in_cart), Val-1, Val-Constant(1/Get(b)));
max = If(Get(in_cart), Val+1, Val+Constant(1/Get(b)));
del = If(Get(in_cart), .1, Constant(.1/Get(b)));
FMT_5
} }
{ rz {
min = If(Get(in_cart), Val-1, Val-Constant(1/Get(c)));
max = If(Get(in_cart), Val+1, Val+Constant(1/Get(c)));
del = If(Get(in_cart), .1, Constant(.1/Get(c)));
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 { B weight_percent s lnched ! [ g elemental_composition ] } }
{ str_mass { B cell_mass } }
{ cell_mass { B 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 { g neutron } }
{ 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 { B 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 { q occ_merge D } }
{ occ_merge_radius { r occ_merge_radius D } }
{ 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 D } }
{ num_posns { B num_posns } }
{ occ { q atom D r occ D } }
{ scale_occ { B 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 { B 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 { r find_origin_percent_ok D } }
{ 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 { x riet_app_3 bchi2 } }
{ eqn_zero_toll { x riet_app_3 ez } }
{ out_A_matrix { h q out_A_matrix D k } }
{ A_matrix_prm_filter { h C out_A_matrixs r A_matrix_prm_filter D k } }
{ A_matrix { B A_matrix } }
{ A_matrix_normalized { B A_matrix_normalized } }
{ C_matrix { B 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 { B 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 { B num_cycles } }
{ num_runs { B num_runs } }
{ suspend_writing_to_log_file { B 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 { g continue_ref } }
{ system_before_save_OUT { q system_before_save_OUT D } }
{ system_after_save_OUT { q system_after_save_OUT D } }
{ 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 { g rnd_errs } }
{ randomize_on_errors_do { B randomize_on_errors_do } }
{ randomize_on_errors_buffer { B randomize_on_errors_buffer } }
{ allowed_visits { B 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 { r capillary_focal_length_mm D } }
{ 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 { r prim_soll D } }
{ 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 { r auto_scale D } }
{ scale { r scale D } }
{ space_group { B sp_grp_char } }
{ mag_space_group { g mag_sg B sp_grp_char } }
{ omit_hkls { r omit_hkls_bin q omit_hkls D } }
{ volume { B cell_volume } }
{ cell_volume { B cell_volume } }
{ peak_buffer_step { b pk_buffer_step r pk_buffer_step D } }
{ report_on { E phase d ^ report_on } }
{ peak_type { B pk_type } }
{ append_cartesian { r do_cart D } }
{ append_fractional { r do_fract D } }
{ p1_fractional_to_file { r p1_fractional_to_file D } }
{ in_str_format { g in_str_format } }
{ append_bond_lengths { B do_bond_lengths } }
{ consider_lattice_parameters { g clp } }
{ r_bragg { r r_bragg D } }
{ 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 { B test_a } }
{ test_b { B test_b } }
{ test_c { B test_c } }
{ test_al { B test_al } }
{ test_be { B test_be } }
{ test_ga { B test_ga } }
{ ndx_sg { q ndx_det B ndx_sg } }
{ ndx_status { B ndx_status } }
{ ndx_uni { B ndx_uni } }
{ ndx_vol { R } }
{ ndx_gof { R } }
{ ndx_ze { B ndx_ze } }
{ ndx_alp { B ndx_alp } }
{ ndx_blp { B ndx_blp } }
{ ndx_clp { B 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 { q hkli } }
{ I_parameter_names_have_hkl { B I_parameter_names_have_hkl } }
{ lebail { B lebail } }
{ phase_name { B phase_name } }
{ default_I_attributes { r def_iprm D } }
{ I { q iprm D } }
{ m1 { r m1 D } }
{ m2 { r m2 D } }
{ h1 { r h1 D } }
{ h2 { r h2 D } }
{ pv_lor { r pv_lor D } }
{ pv_fwhm { r pv_fwhm D } }
{ spv_h1 { r spv_h1 D } }
{ spv_h2 { r spv_h2 D } }
{ spv_l1 { r spv_l1 D } }
{ spv_l2 { r spv_l2 D } }
{ 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;
Crigid_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;
Asite_name _cr fus;
Crigid_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;
Ccrigid_xyz _cr prm_6;
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;
Aoperate_on_points _cr fus;
}
{ Ttranslate;
Astart_values_from_site _cr fus;
Crand_xyz _cr prm_6 _on_cr { r translate n vonc_2 ^ };
}
{ Trotate_prm;
Crotate_prm _cr rigid_prm pt rigid IS_RIGID_prm_6;
}
{ Tzmat;
Cr _cr rigid_prm pt rigid IS_RIGID_prm_6;
Ca1 _cr rigid_prm pt rigid IS_RIGID_prm_6;
Ca2 _cr rigid_prm pt rigid IS_RIGID_prm_6;
}
{ Trigid;
rigid_ops _cr nou _array;
point_for_sites _array _cr aA;
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;
rotations _array _cr aA;
Crotate _tem { Trigid_xyz Trotate_prm Toperate_on_points } _on_cr { n rigid_ops ^ } _alias op IS_RIGID_prm_6;
translations _array _cr aA;
Ctranslate _tem { Trigid_xyz Ttranslate Toperate_on_points } _on_cr { n rigid_ops ^ } _alias op IS_RIGID_prm_6;
}
{ Trigids;
rigids _array _on_cr { 4 str };
Crigid _on_cr { n pu1 ^ } _alias prm_bin _tem Trigid;
}
{ Tsh_hhh;
Csh_hhh _cr conv_prm fn Th_;
}
{ Tarca;
Carca _cr prm_6 nc;
}
{ Tcapillary;
Ccapillary_u_cm_inv _cr conv_prm pt ~pk fn Th_;
capillary_parallel_beam _cr aA;
capillary_divergent_beam _cr aA;
capillary_convergent_beam _cr aA;
Ccapillary_focal_length_mm _cr conv_prm pt ~pk fn Th_;
Ccapillary_xy_n _def 80 _cr prm_6;
}
{ Tlpsd_beam_spill_correct_intensity;
Alpsd_beam_spill_correct_intensity _cr fui _def 1 _on_cr { n lpsd_conv ^ };
}
{ Tlpsd;
Clpsd_equitorial_divergence_degrees _cr conv_prm pt ~pk fn Th_;
Clpsd_equitorial_sample_length_mm _cr conv_prm _tem { Tlpsd_beam_spill_correct_intensity } pt ~pk fn Th_ _on_cr { n lpsd_conv ^ };
}
{ Tfte_convs;
fte_conv _cr aA;
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;
fte_conv _cr aA;
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;
ft_conv_re_im;
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;
WPPM_ft_conv_re_im;
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;
Cexp_prm _cr conv_prm _tem Tarca pt ~pk fn Th_;
Cexp_limit _cr conv_prm _tem Tarca pt ~pk fn Th_ _on_cr { n exp_conv ^ };
}
{ That_conv;
Chat_prm _cr conv_prm _tem Tarca pt ~pk fn Th_;
Anum_hats _def 1 _cr fui _on_cr { M hat_conv };
}
{ Thouse;
Chouse_x1 _cr conv_prm _tem Tarca pt ~pk fn Th_;
Chouse_x2 _cr conv_prm _tem Tarca pt ~pk fn Th_;
Chouse_a1 _cr conv_prm _tem Tarca pt ~pk fn Th_;
Chouse_a2 _cr conv_prm _tem Tarca pt ~pk fn Th_;
Anum_houses _def 1 _cr fui;
}
{ Tone_on_x_conv;
Cone_on_x_prm _cr conv_prm _tem Tarca pt ~pk fn Th_;
}
{ Tcircles_conv;
Ccircles_prm _cr conv_prm _tem Tarca pt ~pk fn Th_;
}
{ Tgauss_fwhm_stack;
Cgfs_prm _cr num_deriv pt pk fn { Th_ Tx };
}
{ Tlor_fwhm_stack;
Clfs_prm _cr num_deriv pt pk fn { Th_ Tx };
}
{ Tuser_defined_conv;
Cuser_defined_prm _cr num_deriv pt pk fn { Th_ Tx };
}
{ Tsh_conv;
Cwhole_hat _cr sh_prm _tem { Tarca Tsh_hhh } pt ~pk fn Th_;
Chalf_hat _cr sh_prm _tem { Tarca Tsh_hhh } pt ~pk fn Th_;
}
{ Taxial_conv;
axial_prms _cr aA _on_cr { g source_len g sam_len g rs_len };
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;
Caxial_n_beta _def 30 _cr prm_6 fn Th_;
}
{ Tbring_nth_peak_to_top;
Cn_from_top _cr prm_10 nr nyd fn Th_;
}
{ Tcomm_1;
hr_pk_prms _cr aA _array;
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;
Cpv_fwhm _cr conv_prm _tem Tarca pt ~pk fn Th_ Flags Ffsti;
Cpv_lor _cr conv_prm _tem Tarca _on_cr { j arca =.01 } pt ~pk fn Th_ Flags Ffsti;
Cspv_h1 _cr conv_prm _tem Tarca pt ~pk fn Th_ Flags Ffsti;
Cspv_h2 _cr conv_prm _tem Tarca pt ~pk fn Th_ Flags Ffsti;
Cspv_l1 _cr conv_prm _tem Tarca _on_cr { j arca =.01 } pt ~pk fn Th_ Flags Ffsti;
Cspv_l2 _cr conv_prm _tem Tarca _on_cr { j arca =.01 } pt ~pk fn Th_ Flags Ffsti;
push_pk_etc _cr aA _array;
push_peak _on_cr { n hr_convs ^ };
bring_2nd_peak_to_top _on_cr { n hr_convs ^ };
bring_nth_peak_to_top _on_cr { n hr_convs ^ } _tem Tbring_nth_peak_to_top;
add_pop_1st_2nd_peak _on_cr { n hr_convs ^ };
scale_top_peak_op _on_cr { n hr_convs ^ };
Cscale_top_peak _cr conv_prm pt ~pk fn Th_;
set_top_peak_area_op _on_cr { n hr_convs ^ };
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;
Ccapillary_diameter_mm _cr conv_prm pt ~pk fn Th_;
lpsd_conv _tem { Tarca Tlpsd } _on_cr { n hr_convs ^ n always_arca ^ } Flags Fcr;
Clpsd_th2_angular_range_degrees _cr conv_prm pt ~pk fn Th_;
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 ^ };
Cmodify_peak_eqn _cr num_deriv pt ~pk fn Th_ Flags Ffsti;
Ccurrent_peak _cr prm_6 nc nsv pt ~pk fn Th_ Flags Ffsti;
Ccurrent_peak_x _cr prm_6 nc nsv;
Ccurrent_peak_min_x _cr prm_6 nc nsv;
Ccurrent_peak_max_x _cr prm_6 nc nsv;
modify_peak_apply_before_convolutions _cr aA;
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;
lor_fwhms _cr aA _array;
Clor_fwhm _cr prm_10 nyd pt ~pk fn Th_;
gauss_fwhms _cr aA _array;
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;
comm_1_1 _cr aA;
Cpk_xo_prm _cr prm_10 nyd fn Th_;
th2_offsets _cr aA _array;
Cth2_offset_prm _cr prm_10 nyd fn Th_;
more_accurate_Voigt search_up _cr aA;
pdf_convolutes _cr aA _array;
Cpdf_convolute _tem Tpdf_convolute _cr pdf_conv_str;
}
{ Tmin_max_r;
min_max_r _cr aA;
Amin_r _cr fud _def 0.0 search_up;
Amax_r _cr fud _def 3.2 search_up;
}
{ Tref_and_non_ref_prms;
ref_and_non_ref_prms _cr aA;
refs _cr crefs;
nonrefs _cr crefs;
}
{ Tno_message;
no_message _cr aA;
}
{ Tfit_stats;
Aconvolution_step _def 1 _cr fui;
Cx_calculation_step nr _def -999 type Th_ fn Th_;
Cx_axis_tol_for_equal_step_size _cr prm_10 nr _def 1e-4 _tem Tno_message;
fit_stats _cr aA;
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;
Asp_grp_char _cr fus;
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;
ndx_fom;
}
{ Ttry_space_groups;
An1 _cr fui;
An2 _cr fui;
An3 _cr fui;
Av1 _cr fud;
Ax_scaler _cr fud;
Ax_angle_scaler _cr fud;
test_lps _cr aA;
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;
Caccumulate_phases_when _cr prm_6 _def 1 _on_cr { n phase_penalties ^ };
Caccumulate_phases_sample_when _cr prm_6 _def 1 _on_cr { n phase_penalties ^ };
}
{ Tphase_penalties;
Aaccumulate_phases_and_save_to_file _tem { Taccumulate_phases_when } _cr fus _on_cr { n phase_penalties ^ r phase_penalties n on_cont11 ^ n fin4 ^ };
hkl_Re_Ims;
Cphase_penalties_allowed_visits _cr prm_6 _def 100;
Cphase_penalties_population _cr prm_6 _def 1000;
Cerror_tollerance _cr prm_6 _def 2;
Cphase_tollerance _cr prm_6 _def 90;
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;
Cnumber_of_hkls_for_link _cr prm_6 _def 500;
}
{ Tomit_hkls_bin;
Apk_to_H _cr fud nsv type Tomh;
Apk_to_K _cr fud nsv type Tomh;
Apk_to_L _cr fud nsv type Tomh;
Apk_to_D _cr fud nsv type Tomh;
omit_hklss _cr aA _array;
Comit_hkls _cr prm_6 nc fn { Tomh };
}
{ Tnormals_plot;
Cnormals_plot_min_d _cr prm_6;
}
{ Thkl_F2;
Coffset nsv nr nyd;
}
{ Tsh_hkl;
Csh_alpha _cr prm_10 fn Th_;
Ash_order _def 4;
sh_Yij_prms _array _cr aA;
Csh_Yij_prm nyd nc nsv type Th_ fn Th_ Flags Individual_Peak_Shapes;
sh_Cij_prms _array _cr aA;
Csh_Cij_prm fn Th_ Flags Individual_Peak_Shapes;
}
{ Thkl_similar_tag;
Chkl_similar_tag _cr prm_10 nr nyd _on_cr { 6 hkl_dets };
}
{ Thkl_lat;
hkl _cr aA;
march_dollases _array _cr aA;
Cmarch_dollase nr nmbu nc nsv nyd type Th_ fn Th_ local_ _on_cr { c march_dollase_prm n locals ^ };
Cmarch_dollase_prm nyd _cr prm_10;
hkl_angles _array _cr aA;
Chkl_angle nr nmbu nc nsv nyd type Th_ fn Th_ Flags Individual_Peak_Shapes;
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;
Cphase_penalties nc nmbu nyd _tem Tphase_penalties;
normals_plots _array _cr aA;
Cnormals_plot _tem Tnormals_plot _on_cr { n fin6 ^ } nyd nsv nv nc type Th_ fn Th_;
sh_hkls _array _cr aA;
Csh_hkl nyd nsv nv nc type Th_ fn Th_ local_ _on_cr { n locals ^ } _tem Tsh_hkl;
Apk_to_Mi nsv _def -1 type Th_;
Clat_prms;
Carec _cr prm_7 fn_of "lat_prms";
Cbrec _cr prm_7 fn_of "lat_prms";
Ccrec _cr prm_7 fn_of "lat_prms";
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;
Cai_radius _cr prm_6;
Cai_flatten_with_tollerance_of _cr prm_6;
Aai_closest_N _cr fui;
Aai_sites_1 _cr fus;
Aai_sites_2 _cr fus;
ai_no_self_interation _cr aA;
ai_only_eq_0 _cr aA;
ai_exclude_eq_0 _cr aA;
}
{ Tocc_merge;
Cocc_merge_radius _cr prm_6 _def 0.6;
}
{ Tsites_to_restrain;
sites_to_restrain _cr aA _array;
Asite_to_restrain;
}
{ Tsites_geometry;
Csites_geometry_distance nv NC__ nyd nr;
Csites_geometry_angle nv NC__ nyd nr;
Csites_geometry_dihedral_angle nv NC__ nyd nr;
}
{ 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;
f0_f1_f11_atoms _cr aA _array;
Af0_f1_f11_atom _tem Tf0_f1_f11_atom;
}
{ Tsite;
site_misc _cr aA;
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_these _cr fus;
Agenerate_name_append _cr fus;
}
{ Ttransition;
Ause_layer _cr fus;
Ct_height _on_cr { n transition ^ } pt lay;
to_transitions _cr aA _array;
At_to;
Ct_n nr nc nyd _cr prm_10 _on_cr { n val_errs ^ };
Cto_transition_prob nr _cr prm_10;
Ct_a _cr lxyz pt lay;
Ct_b _cr lxyz pt lay;
Ct_z _cr lxyz pt lay;
}
{ Tgenerate_stack_sequences;
Cnumber_of_sequences nr _def 1 _cr prm_10;
Cnumber_of_stacks_per_sequence nr _def 0 _cr prm_10;
Cn_avg nr _def 100 _cr prm_10;
Clayers_tol nr _def 0.5 _cr prm_10;
Cnum_unique_vx_vy nr nc nyd _cr prm_10 _on_cr { n val_errs ^ };
match_transition_matrix_stats;
Cuser_defined_starting_transition nr nc nyd _cr prm_10;
transitions _cr aA _array;
Atransition _tem Ttransition;
}
{ Tstr_layers;
str_layer_recs _cr aA _array;
Astr_layer;
stack_sequences;
stacks _array;
Astack _tem Tstack;
}
{ Tin_str_format;
in_str_format _cr aA;
}
{ Tpdf_convolute;
Cconvolute_X_recal nyd nr _cr prm_10 _def 1;
Cmin_X nyd _cr prm_10;
Cmax_X nyd _cr prm_10;
}
{ Tpdf_for_pairs;
Apdf_pairs_1 _cr fus;
Apdf_pairs_2 _cr fus;
Cpdf_gauss_fwhm _on_cr { M pdf_for_pairs };
pdf_convolutes _cr aA _array _on_cr { M pdf_for_pairs } ;
Cpdf_convolute _tem Tpdf_convolute _cr pdf_conv_pairs;
}
{ Tstr;
atomic_inters _cr aA;
str_xyzs;
pdf _on_cr { Cant_Thread_Over_Xdds };
Cpdf_ymin_on_ymax _cr prm_6 _def 0.001;
Cpdf_zero;
Cpdf_min_r_for_fwhm _cr prm_6 _def 1.5;
Cpdf_single_unit_cell _cr prm_6 _def 0;
Apdf_gauss_approx_i _cr fui _def 600;
Apdf_info _cr fio _on_cr { n ios_to_save ^ };
pdf_for_pairss _cr aA _array;
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;
Cgrs_inter nyd NC__ nr fn { TR TRi };
box_inters _cr aA _array;
Cbox_inter nyd NC__ nr fn { TR TRi };
atomic_interactions _cr aA _array;
Catomic_interaction nr nmbu nyd _tem Tatomic_interaction fn { TR TRi };
ai_anti_bumps _cr aA _array;
Cai_anti_bump nv nr NC__ nmbu nyd _tem Tatomic_interaction;
occ_merges _cr aA _array _on_cr { M str };
occ_merge _on_cr { n pu1 ^ } _tem Tocc_merge;
sites_distances _cr aA _array;
Csites_distance _tem Tsites_to_restrain nv NC__ nyd nr nmbu local_ _on_cr { n locals ^ };
sites_angles _cr aA _array;
Csites_angle _tem Tsites_to_restrain nv NC__ nyd nr nmbu local_ _on_cr { n locals ^ };
sites_geometrys _cr aA _array;
Csites_geometry _tem { Tsites_to_restrain Tsites_geometry } nv NC__ nsv nyd nr nmbu
_on_cr { n all_sites_geometrys ^ n locals ^ } local_ ;
sites_flattens _cr aA _array;
Csites_flatten _tem Tsites_to_restrain nv NC__ nyd nr nmbu local_ _on_cr { n locals ^ };
Csites_flatten_tol _cr prm_6;
str_layers _tem Tstr_layers _on_cr { M str Cant_Thread_Over_Xdds } _alias prm_bin;
generate_stack_sequences _tem Tgenerate_stack_sequences _on_cr { n str_layers ^ };
Asave_sequences _cr fus _on_cr { n fin5 generate_stack_sequences n generate_stack_sequences ^ };
Cgenerated_c nr nc _cr prm_6;
str_1 _cr aA;
misc_str _cr aA;
view_structure _cr aA;
normalize_FCs _cr aA _on_cr { M str };
no_f11 _cr aA;
Ado_cart _tem Tin_str_format _on_cr { n ios_to_save ^ };
Ado_fract _tem Tin_str_format _on_cr { n ios_to_save ^ };
Ap1_fractional_to_file _tem Tin_str_format _on_cr { n fin6 ^ };
Ado_bond_lengths _on_cr { n ios_to_save ^ };
clp _cr aA;
Ccalculated_data_from nr nyd _on_cr { M str };
Cstr_closest nyd nr _on_cr { n fin5 ^ };
Cfourier_map _tem Tfourier_map nyd nr _on_cr { n fin6 ^ };
Cfourier_map_formula _cr prm_6 nc nsv fn { Td Tfmap };
hkl_planes _array _cr aA;
Ahkl_plane;
str_grid;
atm_dets _array;
atm_det;
Cstr_atm_det_wt nr;
str_element_atoms _cr nou _array;
Cstr_atm_det_wt_fr nr;
mag_sg _cr aA;
str_mag _on_cr { M str };
mag_sites_ndx _array _cr nou;
Atest_mag _cr fud _on_cr { n str_mag ^ };
str_mag_fms _array;
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 };
Cprotein_As;
Cprotein_Bs;
cif_bonds_angles;
site_sgs _cr aA _array;
site_sg;
cds _cr aA _array;
cd _array;
Acurrent_atom _cr fua;
site_recs _array _cr aA;
Csite _tem { Tmin_max_r Tsite } _alias prm_bin;
Cx _cr xyz_coord;
Cy _cr xyz_coord;
Cz _cr xyz_coord;
atom_recs _array _cr aA;
Aatom;
Cocc;
Cbeq;
Cscale_occ _on_cr { M atom };
f0_f1_f11 _cr aA;
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;
site_mag _on_cr { M site n mag_sites_ndx site };
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;
str_recs _array _cr aA;
Cstr _cr scryst
_on_cr { d ^ rbe }
_tem { Tstr Tcomm_2 Tcomm_3 Thkl_lat TPhase_Powder_Single_crystal Tmin_max_r Trigids Tstr_sg Tscry1 }
_alias { prm_bin phase hkl_p };
}
{ Tout_recs;
out_rec _cr aA _on_cr { n last_out_rec ^ };
Ceqn _cr prm_10 nc Nr nmbu nyd;
Afmt _cr fus;
Afmt_err _cr fus;
}
{ Tout_rec_ndx;
out_rec_ndx _array _cr nou;
}
{ TPhase_Powder_Single_crystal;
phase1 _cr aA;
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;
Aphase_out _tem Tout_rec_ndx _on_cr { n all_outs ^ n last_out ^ };
phase_outs_Xs _array _cr aA;
Aphase_out_X _tem Tout_rec_ndx _on_cr { n all_outs ^ n last_out ^ };
atom_outs _array _cr aA;
Aatom_out _tem Tout_rec_ndx _on_cr { n all_outs ^ n last_out ^ };
mag_atom_outs _array _cr aA;
Amag_atom_out _tem Tout_rec_ndx _on_cr { n all_outs ^ n last_out ^ };
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 };
Cbr_sp_r _cr prm_7 _on_cr
{
n smv ^
g mixture_MAC
g mixture_density_g_on_cm3
n val_errs ^
};
Cphase_MAC _on_cr { n val_errs ^ } Nr nyd;
Ccell_volume _on_cr { g weight_percent n val_errs ^ } Nr nyd;
Ccell_mass _on_cr { g weight_percent n val_errs ^ } Nr nyd;
Csmv _on_cr { g cell_mass g cell_volume M phase } Nr nyd;
Cweight_percent _on_cr { n val_errs ^ } Nr nyd;
Ccorrected_weight_percent _on_cr { n val_errs ^ } Nr nyd;
Cspiked_mwp _on_cr { n spiked_mwps ^ } nr 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;
scale_phase_Xs _array _cr xdd_scale_phase_Xs;
Cscale_phase_X _cr xdd_scale_phase_X nyd fn Tx;
}
{ Tpeaks_buffer_based_on;
Cpeak_buffer_based_on nr fn Th_ _cr prm_10;
Cpeak_buffer_based_on_tol nr fn Th_ _cr prm_10;
}
{ TPhase_Powder;
phase_p_1 _cr aA;
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 };
Cscale_phase_X fn Tx;
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 };
phase_p_2 _cr aA;
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;
spvii;
spv;
Apk_type _def fp _cr fus;
}
{ Tiprms;
Cdef_iprm nyd nr nc _cr prm_10 _def 1;
iprms _cr aA _array;
Ciprm _def 1000;
}
{ Tcreate_pks_name;
create_pks_equal_I _cr aA;
}
{ Txprms;
Clp_search_fom nr nmbu nyd;
Ccreate_pks_name _tem Tcreate_pks_name;
Acreate_pks_fn _cr fus;
xprms _cr aA _array;
Cxo;
}
{ Tdprms;
dprms _cr aA _array;
Cdprm;
}
{ Tlebail;
Alebail _cr fud _on_cr { r lebail_action n on_cont1 ^ n pre_iter ^ } _def 1;
lebail_action;
}
{ Tgen_fit_obj;
xy_phase _cr xy_data;
Cfit_obj_phase nr nyd _cr prm_6 _on_cr { n gen_fit_obj ^ };
Cgen_dummy fn { Tx } fn_of ~fo_transform_X Flags oksd;
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;
Ccorrected nyd Nr _cr prm_10;
}
{ Tx_ps;
xdd_com1 _cr aA _on_cr { g garca };
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;
Axdd_out _tem Tout_rec_ndx _on_cr { n all_outs ^ n last_out ^ };
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 ^ };
xdd_scr_quant_comm _cr aA _on_cr { M xdd_recs };
Csum_smvs Nr nyd;
smvs_ndx _cr nou _array;
Ccrystalline_area _on_cr { n val_errs ^ } Nr nyd;
Camorphous_area _on_cr { n val_errs ^ } Nr nyd;
Cmixture_MAC _on_cr { n val_errs ^ } Nr nyd;
Cmixture_density_g_on_cm3 _on_cr { n val_errs ^ } Nr nyd;
Cweight_percent_amorphous _on_cr { g wt_amor_orig n val_errs ^ } Nr nyd;
spiked_mwps _cr nou _array;
Cwt_amor_orig nyd Nr;
el_stuff _cr aA;
Aelemental_composition _on_cr { n ios_to_save ^ };
elements _cr aA _array;
Aelement;
element_atm_dets _cr nou _array;
Cel_qpa nyd Nr _cr prm_10;
Cel_known_diff nyd Nr;
Cel_wtp nmbu Nr _on_cr { n val_errs ^ } nyd _tem Tepw_corr;
elements_known _cr aA _array;
Aelement_known _cr element _on_cr { g sum_el_known_diff };
Cel_wtp_known nyd Nr;
Csum_el_known_diff nyd Nr;
xdd_com2 _cr aA;
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 ^ };
Asigmayobs _cr fucd _on_cr { d xy_yobs e M xdd };
Ctof_t0 _cr prm_10 nr _on_cr { n xy_yobs ^ };
Ctof_t1 _cr prm_10 nr _def 1;
Axdd_path_name;
xye_fmt _cr aA;
gsas_format _cr aA;
fullprof_format _cr aA;
Cchi2 nyd nr nc nsv fn { Ty Tx }
_on_cr {
M xdd
n penalties ^
n val_errs ^
};
xdd_sums _array _cr aA _on_cr { M xdd };
Cxdd_sum nc nsv nyd nr ES_FOR_OUTPUT fn { Ty Tx } ;
Cxdd_array nc nsv nyd nr ES_FOR_OUTPUT fn { Ty Tx } ;
xdd_com3 _cr aA;
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 };
Crebin_min_merge _cr prm_6 _def 10;
Cmax_yobs nr nyd;
Cmin_yobs nr nyd;
sf_X;
Cstart_X nr nyd _cr prm_6;
Cfinish_X nr nyd _cr prm_6;
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;
Aexcl_x12 _cr fud;
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;
Cbkg_rec;
}
{ Ttags;
tags _cr aA _array;
Atag _cr fua _on_cr { n tags_all ^ };
tags_2 _cr aA _array;
Atag_2 _cr fua _on_cr { n tags_all_2 ^ };
}
{ Tcomm_2;
comm_2 _cr aA;
lam search_up _on_cr { U pk_to_Lam };
Aymin_on_ymax _cr fud _def 0.001;
Ano_th_dep _cr fui;
lam_recs _array _cr aA;
lam_rec;
lam_rec_prms _cr aA;
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;
lo_ref _cr aA _on_cr { n lam ^ };
Cpk_to_Lam nr search_up;
Clam_for_Bragg_ang _on_cr { n val_errs ^ d lam lfd } nr nc;
scale_pks _cr aA _array;
Cscale_pks_prm _cr prm_10 nyd nsv fn Th_;
}
{ Tcomm_3;
comm_3 _cr aA _on_cr { take_locals_up_ };
prms_10 _array;
Cprm_10 nyd pre_on_l;
pen_comm _cr aA _array;
Cpenalty nyd nr _on_cr { n val_errs ^ n penalties ^ };
g_outs _array _cr aA;
Ag_out _tem Tout_rec_ndx _on_cr { n all_outs ^ n last_out ^ };
out_recs _array _tem Tout_recs _cr aA;
fns_10 _array _cr aA;
Cfn_10 nyd _array;
fn_10_args _cr aA _array;
Cfn_10_arg nyd;
locals _array _cr nou _on_cr { n all_locals ^ };
locals_owns _array _cr aA;
Cloc_10 nyd pre_on_l _cr prm_10 local_ _on_cr { n locals ^ };
user_ys _array _cr aA;
Cuser_y nc nv nmbu nyd nsv fn Tx _tem Tuser_y Flags ansv;
}
{ Tscrysts;
xdd_recs _array _on_cr { n xdds_pre_calc ^ };
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 }
_on_cr {
j x_calculation_step 1 n xdd_fit_ndx _ d xdd_path_name gui_reload
};
quant_strs_ndx _array _cr nou _on_cr { g elemental_composition };
str_recs _array _cr aA;
Cstr _cr scryst
_on_cr {
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 }
_alias { prm_bin phase hkl_p fo };
}
{ 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;
AI_parameter_names_have_hkl _cr fus;
Asp_grp_char _cr hkli_sp_grp_char;
str_sg _on_cr { d ^ do };
sg_set _on_cr { d ^ do };
ds_for_out _cr aA _array;
Ad_for_out _cr iod _on_cr { n val_errs ^ } _fmt %-12.6f;
th2s_for_out _cr aA _array;
Ath2_for_out _cr iod _on_cr { n val_errs ^ } _fmt %-12.5f;
}
{ Tuser_y_num_hats;
Cuser_y_num_hats _cr prm_10 nr nyd _def 1;
}
{ Trebin_start_x_at;
Crebin_start_x_at _cr prm_6;
}
{ Tuser_y_exp_conv;
Cuser_y_exp_limit _cr prm_10 _on_cr { P n ^ _ };
}
{ Tuser_y;
Auser_y_file;
xye_fmt _cr aA;
xy_yobs;
xobs _on_cr { n xy_yobs ^ };
Asigmayobs _cr fucd _on_cr { d xy_yobs e };
Crebin_with_dx_of _cr prm_6 fn { Tx } _tem Trebin_start_x_at;
Crebin_tollerance_in_Y _cr prm_6;
Crebin_min_merge _cr prm_6 _def 10;
user_y_convs _array _cr aA _on_cr { M user_y };
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;
str_recs _array _cr aA;
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;
Cnum_hats _cr prm_10 nr nyd _def 1;
}
{ Tpdf_generate;
Cdr _cr prm_10 nr nyd _def 0.01;
Cr_max _cr prm_10 nr nyd _def 50;
Cgr_sst_file _cr sprm nr nyd nc mhe;
Cgr_to_fq _cr prm_10 nr nyd;
Cx_axis_is_Th2 _cr prm_10 nr nyd _def 0;
Chat _cr prm_10 nr nyd _tem Tpdf_num_hats;
}
{ Txdds;
xdd_recs _array _on_cr { n xdds_pre_calc ^ };
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
_on_cr {
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 ^ };
gen_fit_objs _array _cr aA _on_cr { M xdd };
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 };
str_recs _array _cr aA;
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;
quant_strs_ndx _array _cr nou;
}
{ Tout_prm_vals;
Aout_prm_vals_filter _cr fus;
Aout_prm_vals_dependents_filter _cr fus;
}
{ Tf_atom_type;
Cf_atom_quantity _cr prm_6;
Af0 _cr fud;
}
{ Tscale_Aij;
Cscale_Aij _cr prm_6;
AAij _cr fud nsv;
}
{ Tfourier_map;
Cextend_calculated_sphere_to _cr prm_6;
Cmin_grid_spacing _cr prm_6 _def 0.3;
Aout_str_dets _cr fus;
Aout_Fc _cr fus;
Ccorrect_for_atomic_scattering_factors _cr prm_6 _def 1;
Cuse_E_values _cr prm_6 _def 1;
Cout_merged_only _cr prm_6 _def 0;
f_atom_types _array;
Af_atom_type _tem Tf_atom_type;
Apk_to_Fobs nsv _cr fud type { Tfmap };
Apk_to_Fcalc nsv _cr fud type { Tfmap };
}
{ Tcf_hkl_file;
cf_merged _cr aA;
}
{ Tatp;
Cobey_symm _cr prm_10 _def 0;
}
{ Tactivate;
Cactivate _cr prm_6 _def 1;
}
{ Txyzo;
Cx _cr prm_10;
Cy _cr prm_10;
Cz _cr prm_10;
Cor_occ _cr prm_10;
}
{ Tpick_atoms;
Comit_fwhm _cr prm_10 _def 1.7;
Cinsert_fwhm _cr prm_10 _def 1.7;
Cpick_fwhm _cr prm_10 _def 1.7;
Cchoose_from _cr prm_6 _on_cr { M pick_atoms };
Cchoose_to _cr prm_6 _on_cr { M pick_atoms };
Cchoose_randomly _cr prm_6 _on_cr { M pick_atoms };
Comit _cr prm_10 _on_cr { M pick_atoms } _def 1;
origin_omits _cr aA _array _on_cr { M pick_atoms };
origin_omit _cr aA _tem Txyzo _on_cr { g x g y g z g or_occ };
Cinsert _cr prm_10 _on_cr { M pick_atoms g omit };
Cinsert_ats _cr prm_10 _def 1 _array _on_cr { M pick_atoms g omit g x g y g z g or_occ };
insert_at _cr aA _tem Txyzo;
}
{ Tatp_ymm_err;
Catp_ok_at _cr prm_6 _def 0;
Catp_non_weak_symm_err_to _cr prm_6 _def 1;
}
{ Tcharge_flipping;
Acf_hkl_file _cr fus _tem Tcf_hkl_file _on_cr { M charge_flipping };
CF2_pow _cr prm_10;
Acf_in_A_matrix _cr fus _tem Tscale_Aij _on_cr { M charge_flipping };
lat_prms_prms _cr aA _on_cr { g a g b g c g al g be g ga };
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;
more_phase_corrections_ndx _cr nou _array _on_cr { M charge_flipping };
on_new_d_ndx _cr nou _array _on_cr { M charge_flipping };
new_E_values_powder_ndx _cr nou _array _on_cr { M charge_flipping };
control_prms _cr aA;
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 };
Ashift _cr fuci _on_cr { M charge_flipping } nsv;
Cfind_origin_percent_ok _cr prm_6 _def 0.1;
Ccorrect_for_temperature_effects _cr prm_6 _def 1;
Cscale_F000 _cr prm_6;
misc_cr _cr aA;
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;
Ahkl_plane;
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;
atm_det;
Ccf_plot_histo _cr prm_6;
Ccf_set_phases _on_cr { M charge_flipping };
phase_perturbations _cr aA;
Aset_initial_phases_to _cr fus;
use_Fc _cr aA;
Crandomize_initial_phases_by _cr prm_6 _on_cr { M charge_flipping };
atp_weak _array _cr aA;
Cadd_to_phases_of_weak_reflections _on_cr { n more_phase_corrections_ndx ^ } _tem { Tatp Tactivate };
atp_non_weak _array _cr aA;
Cadd_to_phases_of_non_weak_reflections _on_cr { n more_phase_corrections_ndx ^ } _tem { Tatp Tactivate };
atp_weak_rand_plus_minuss _array _cr aA;
Catp_weak_rand_plus_minus _on_cr { n more_phase_corrections_ndx ^ } _tem { Tatp Tactivate };
atp_non_weak_rand_plus_minuss _array _cr aA;
Catp_non_weak_rand_plus_minus _on_cr { n more_phase_corrections_ndx ^ } _tem { Tatp Tactivate };
intensity_perturbations _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 };
ed_perturbations _cr aA;
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 ^ };
Chm_size_limit_in_fwhm _cr prm_6 _def 1;
Chm_covalent_fwhm _cr prm_6 _def 1;
Chm_weighting _cr prm_6 _def 1;
Chm_weighting_2 _cr prm_6 _def 1;
Chm_max_gauss _cr prm_6 _def 1;
Chm_fraction_do _cr prm_6 _def 1;
Chm_do_rest _cr prm_6 _def -1;
Chm_scale_rest _cr prm_6 _def 1;
Chm_plot _cr prm_6 _def 0;
pick_atomss _array _on_cr { M charge_flipping };
Apick_atoms _tem { Tpick_atoms Tactivate };
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 };
tangent_formula _on_cr { n on_new_d_ndx ^ M charge_flipping n new_E_values_powder_ndx ^ };
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;
updated_prms _cr aA;
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;
hkls_save;
site_sg_save;
site_non_refine_save;
str_m4_d2_inv_fast_exp_hkl;
}
{ Tkernel _tem Tkernel;
stuff_to_keep _cr aA;
load_xdd_type_data _cr aA;
Aload_dat;
Aload_xdd;
Aload_sst;
Aload_cpi;
Aload_xy;
Aload_scr;
Aload_hkl;
Aload_hkl_lam;
Aload_uxd;
Aload_xye;
Aload_vct;
Aload_gsas;
Aload_fullprof;
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;
Axdd_x _cr fud_nsv nsv type { Tx };
Apk_to_xi _cr fud_nsv nsv type { Ty };
Apk_to_yobs _cr fud_nsv nsv type { Ty };
Apk_to_sigmayobs _cr fud_nsv nsv type { Ty };
Apk_to_ycalc _cr fud_nsv nsv type { Ty };
hkl_pk_to _cr aA;
Apk_to_Th _cr fud nsv type Th_;
Apk_to_Xo _cr fud nsv type Th_;
Apk_to_D _cr fud nsv type { Th_ Td };
Apk_to_H _cr fud nsv type Th_ Flags Individual_Peak_Shapes;
Apk_to_K _cr fud nsv type Th_ Flags Individual_Peak_Shapes;
Apk_to_L _cr fud nsv type Th_ Flags Individual_Peak_Shapes;
Apk_to_M _cr fud nsv type Th_ Flags Individual_Peak_Shapes;
delete_froms _array;
riet_app_3 _on_cr { n in_deriv ^ };
timings;
Apks_deriv _cr timing _def "Peak buffer derivatives";
Anormal_sol _cr timing _def "Solution to the normal equations";
Atime_use_ex _cr timing _def "use_extrapolation";
Atime_line_min _cr timing _def "line_min";
Atime_AYd _cr timing _def "A and Y matrix dot products and derivatives";
Atime_pend _cr timing _def "Penalty derivatives";
Atime_ycd _cr timing _def "Ycalc derivatives";
Atime_yc _cr timing _def "Ycalc calculation and Penalties";
Atime_pens _cr timing _def "Penalties";
Atime_aydot _cr timing _def "A and Y matrix dot products";
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;
kgui_text;
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;
Aout_A_matrix _on_cr { n fin5 ^ };
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 _on_cr { n ios_to_save ^ };
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;
Aend_ref_mess _cr fus;
Abreak_process _cr fui;
lnched _cr aA;
mag_j0_j2s _array;
mag_j0_j2;
Cnon_fit _tem { Tcomm_1 Tcomm_2 Tcomm_3 Tfit_stats Tref_and_non_ref_prms Ttags Tf0_f1_f11_atoms } _alias prm_bin;
Ccharge_flipping
_tem { Tcharge_flipping Tcomm_3 Tfourier_map Tstr_sg Tcomm_2 }
_on_cr { j sp_grp_char 1 };
index _tem Ttags;
Cindex_x0 _cr prm_6;
Cindex_max_th2_error _cr prm_6 _def 0.05;
Cindex_max_zero_error _cr prm_6 _def 0.1;
Cindex_th2_resolution _cr prm_6 _def 0;
Cindex_max_Nc_on_No _cr prm_6 _def 5;
Cindex_min_lp _cr prm_6 _def 2;
Cindex_lam _cr prm_6 _def 1.540596;
Cindex_max_lp _cr prm_6 _def 15;
Aindex_max_number_of_solutions _cr fui _def 3000;
index_zero_error _cr aA;
index_ds _cr aA _array;
Cindex_d nr;
Cindex_I _cr prm_6 _def 1;
try_sgss _cr aA _array;
Atry_space_groups _tem Ttry_space_groups;
ndx_dets _array _cr aA;
ndx_det _cr aA;
Andx_sg _cr fus;
Cndx_status _cr prm_6;
Cndx_uni _cr prm_6;
Cndx_ze _cr prm_6;
Cndx_alp _cr prm_6;
Cndx_blp _cr prm_6;
Cndx_clp _cr prm_6;
Cndx_allp _cr prm_6;
Cndx_belp _cr prm_6;
Cndx_galp _cr prm_6;
fit_3 _cr aA;
Aquick_refine _cr fud;
Cquick_refine_remove _cr prm_6;
Cquick_refine_No _cr prm_6;
Cquick_refine_cycle_iter_start _cr prm_6 _def 2;
filestuff _cr aA;
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 ^ };
use_LU _cr aA;
line_min _cr aA;
extrap _cr aA;
system_before_save_OUTs _cr aA _array _on_cr { n riet_app_3 ^ };
Asystem_before_save_OUT _cr fus;
system_after_save_OUTs _cr aA _array _on_cr { n riet_app_3 ^ };
Asystem_after_save_OUT _cr fus;
Citers _cr prm_10 nyd nr nc _def 500000;
Cnum_cycles _cr prm_10 nyd nr nc _def -1;
Cmarquardt_mul nr nyd _cr prm_10 _on_cr { M non_fit };
Cdummy_prm _cr prm_10 nyd nc nr;
approximate_A _cr aA;
CA_matrix_memory_allowed_in_Mbytes _cr prm_6;
CA_matrix_elements_tollerance _cr prm_6;
rnd_errs _cr aA;
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;
only_pen _cr aA _on_cr { M non_fit };
vonc_2 _cr nou _array _on_ex { W ^ vonc_2 } _on_cr { M non_fit };
rand_on_avg _cr nou _array _on_ex { W ^ rand_on_avg };
out_refinement_stats _cr aA _on_cr { M non_fit };
Arefine_ls_shift_on_su_max _cr fud _def -1 nc _on_cr { M non_fit };
fit_3_1 _cr aA;
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;
Aout_rwp _cr fus;
Aout_chi2 _cr fus;
Achi2_ctr _cr fucd;
Arwp_ctr _cr fucd;
Crwp_tolerance _cr prm_6 _def 0.001;
anneal;
Ctemperature _cr prm_6 nc _def 1;
CTi nr nc;
tempers _cr aA _array;
Ctemper nyd nr _cr prm_10;
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;
global_best_rwp _cr brefinement;
Cper_pen _cr prm_6 _def 1.0;
Apen_Ai _cr fud nsv;
Apen_Aii _cr fud nsv;
Apen_Pi _cr fud nsv;
Apen_Pii _cr fud nsv;
Cpen_weight _cr prm_10 nr nc nsv nyd _on_cr { M non_fit };
all_outs _cr nou _array;
all_locals _cr nou _array;
Alast_out _cr fub;
Alast_out_rec _cr fub;
fit_5 _cr aA;
strs_ed _tem { Tstrs_ed } _cr aA;
phase_pks_buff_reuse;
global_sgs _cr aA _array;
global_sg _tem Tglobal_sg;
rgds_ed _tem { Trigids } _cr aA;
prm_stuff _cr aA;
prm_6s _array _cr aA;
Cprm_6 _cr prm_6 nyd;
Aredo_prms _def 1;
Aredo_ycalc _cr fui _def 1;
ios_to_save _cr nou _array;
val_errs _cr nou _array;
no_LIMIT_warnings _cr aA;
out_prm_vals_per_iteration_ _cr aA _array;
Aout_prm_vals_per_iteration _cr out_prm_vals _tem Tout_prm_vals _on_cr { n pre_iter ^ n on_converged ^ };
out_prm_vals_on_convergence_ _cr aA _array;
Aout_prm_vals_on_convergence _cr out_prm_vals _tem Tout_prm_vals _on_cr { n on_converged ^ };
Cbootstrap_errors nr _def 200 _on_cr { n on_converged ^ n fin5 ^ g continue_ref };
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_fors _cr aA _array;
out_dependences_for _on_cr { n fin5 ^ };
out_dependencess _cr aA _array;
out_dependences _on_cr { n fin5 ^ };
penalties _cr nou _array;
min_max_r _cr aA;
Amin_r _cr fud _def 0.0;
Amax_r _cr fud _def 3.2;
Andxs_marq_move _on_cr { d ^ movin n fin7 ^ };
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;
Cradius_p _cr prm_6 _on_cr { j ^ 173 };
Cradius_s _cr prm_6 _on_cr { j ^ 173 };
ft_stuff _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;
Aphase_ycalc _cr fud nsv;
Cto_cycle _cr prm_6 nc nsv;
Cto_iter _cr prm_6 nc nsv;
Cto_cycle_iter _cr prm_6 nc nsv;
Asite_radius _cr fud nsv type { TR };
Apk_to_Ri _cr fud nsv type { TRi };
Aqr_n_small _cr fud nsv;
Aqr_removed _cr fud nsv;
Anumber_independent_parameters _cr fud nc;
scrysts _tem Tscrysts _alias prm_bin _cr aA;
xdds _tem Txdds _alias prm_bin _cr aA;
}
end_templates