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all_macros [2009/08/31 15:05] – created johnsoevansall_macros [2022/11/03 15:08] (current) – external edit 127.0.0.1
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 +====== All User Macros ======
  
 +
 +List below is all the macros in jsoe's library  of user-contributed macros macros.inc August 2009.
 +
 +<code topas>'-------------------------------------------------------------------------------------------------------------------------------------
 +'Miscellaneous macros not in standard topas.inc
 +'
 +'Save the ones you need to your local.inc
 +'
 +'To get a listing highlight the word "Description" in jedit and hit alt-full_stop
 +'              or highlight the word "macro" in jedit and hit alt-full_stop for a listing of macro names
 +'
 +'send contributions to john.evans@durham.ac.uk
 +'
 +'caveat emptor
 +'-------------------------------------------------------------------------------------------------------------------------------------
 +
 +'Description: write coordinates out in convenient min/max format with parameter names assigned
 +'Comment: useful for controlling a refinement and stopping atoms moving to far
 +'Contributed by: John Evans
 +macro Out_min_max(file)
 +{
 +   out file
 +      Out_String("\nmacro A1(param,val,val2) {x param val min = val2 - 0.1; max = val2 + 0.1;  val_on_continue = val2;}")
 +      Out_String("\nmacro A2(param,val,val2) {y param val min = val2 - 0.1; max = val2 + 0.1;  val_on_continue = val2;}")
 +      Out_String("\nmacro A3(param,val,val2) {z param val min = val2 - 0.1; max = val2 + 0.1;  val_on_continue = val2;}")
 +
 +         atom_out file append
 +            load out_record out_fmt out_eqn
 +            {
 +               "\n site %5s " = Get_From_String(Get(current_atom), site);
 + " A1( x%s" = Get_From_String(Get(current_atom), site);
 + ",%8.5f" = Get_From_String(Get(current_atom), x);
 + " ,%8.5f" = Get_From_String(Get(current_atom), x);
 +               ") A2( y%s" = Get_From_String(Get(current_atom), site);
 + ",%8.5f" = Get_From_String(Get(current_atom), y);
 + " ,%8.5f" = Get_From_String(Get(current_atom), y);
 +               ") A3( z%s" = Get_From_String(Get(current_atom), site);
 + ",%8.5f" = Get_From_String(Get(current_atom), z);
 + " ,%8.5f" = Get_From_String(Get(current_atom), z);
 +               ") occ %5s" = Get_From_String(Get(current_atom), atom);
 +               " %6.4f" = Get_From_String(Get(current_atom), occ);
 +               " beq bvalue%s" = Get_From_String(Get(current_atom), site);
 +               " %6.4f" = Get_From_String(Get(current_atom), beq);
 +            }
 +}  
 +
 +'Description: peak shape description for HRPD see isis tf14ls manuals for some description
 +'Comment: closer to fundamental parameters description for hrpd and better over large q range than other descriptions
 +'Contributed by: Bill David
 +macro wifd_pkshape(two_theta,two_thetav,aprm,aprmv,tauf_2,tauf_2v,tauf_1,tauf_1v,tauf_0,tauf_0v,taus_0,taus_0v,taus_1,taus_1v,t_eff,t_effv,hhh,hhhv,hhh_0,hhh_0v) {
 + local  !two_theta two_thetav
 + local  !lam = 2 D_spacing Sin(0.00872664626 two_theta)  ;
 + prm aprm    aprmv min 1.5 max 2.5  
 + prm tauf_2  tauf_2v min 0.01
 + prm tauf_1  tauf_1v min 0.01 
 + prm tauf_0  tauf_0v min 0.001             
 + user_defined_convolution = X^aprm Exp(-X / (tauf_0 + tauf_1 lam + tauf_2 lam^2)); min 0 max = 20 aprm tauf_1 lam;
 +
 + prm taus_0  taus_0v min 0.001 
 + prm taus_1  taus_1v min 0.001 
 + prm t_eff  t_effv min 90.0
 + local storage = Exp( -950 /(t_eff lam lam)) ;
 +        push_peak 
 +                prm hhh  hhhv min .001 
 +                prm hhh_0  hhh_0v min 0.001
 +                hat = hhh_0 + hhh D_spacing; 
 +                scale_top_peak = (1-storage); 
 +        bring_2nd_peak_to_top 
 +   hat = hhh_0 + hhh D_spacing;
 +                scale_top_peak = storage;   
 +                exp_conv_const = -Ln(0.001) (taus_0 + lam taus_1); 
 +        add_pop_1st_2nd_peak 
 +}
 +
 +'Description: Bill David peak shape for GEM diffractometer
 +'Contributed by: Bill David at Denver topas meeting
 +macro wifd_mic(two_theta,two_thetav,tspow,tspowv,tauf_0,tauf_0v,tauf_1,tauf_1v,taus_0,taus_0v,taus_1,taus_1v,t_eff,t_effv,hhh,hhhv,double_pulse,double_pulsev) {
 +   local  !two_theta two_thetav
 + prm tspow   tspowv min 1.5 max 5.5   
 + prm tauf_0  tauf_0v min 0.001        
 + prm tauf_1  tauf_1v min 0.01         
 + prm taus_0  taus_0v min 0.001        
 + prm taus_1  taus_1v min 0.001        
 + prm t_eff  t_effv min 90.0           
 +   prm hhh  hhhv min .001 
 +   prm double_pulse  double_pulsev min 0.001
 + local  !lam = 2 D_spacing Sin(0.00872664626 two_theta)  ;
 +
 +  user_defined_convolution = X^tspow Exp(-X / (tauf_0 + tauf_1 lam )); 
 +   min 0 max = 10 (tauf_0 + tauf_1 lam );
 +
 + local !storage = Exp( -950 /(t_eff lam^2)) hhh;
 +        push_peak 
 +                hat = double_pulse ; 
 +                scale_top_peak = (1-storage)/double_pulse; 
 +        bring_2nd_peak_to_top 
 +                exp_conv_const = -Ln(0.001) / (taus_0 + taus_1 / lam^2); 
 +                scale_top_peak = storage/double_pulse;   
 +        add_pop_1st_2nd_peak 
 +}
 +
 +'Description: "old" gem tof peak shape
 +'Contributed by: John Evans
 +macro gem_instrumental_peakshape( ,prma0, ,prma1, ,prmb0, ,prmb1)
 +{
 +   push_peak        
 +      exp_conv_const = prma0 + prma1 / D_spacing;
 + bring_2nd_peak_to_top
 +      user_defined_convolution        
 +          = prmb0 Exp(- prmb1  X) / D_spacing^4;  
 +            min 0
 +            max = -Ln(0.001) / prmb1;
 +   add_pop_1st_2nd_peak
 +      peak_buffer_step 1 'report_on
 +
 +}
 +'Description: sample contribution to tof peak shape
 +'Contributed by: John Evans
 +macro tof_sample_peakshape(lor,lor_val,dsp,dsp_val,dspsq,dspsq_val) 
 +{         
 +      prm dsp dsp_val del = 0.05 Val + 1; min 1
 +      prm dspsq dspsq_val del = 0.05 Val + 1; min 0
 +      peak_type pv             
 +         pv_lor lor lor_val
 +         pv_fwhm  = dsp D_spacing + dspsq D_spacing^2;    
 +}
 +
 +'Description: Stephens peak shape broadening macros
 +'Contributed by: Peter Stephens, Robert Dinnebier, Andreas Leinweber
 +'An alternative approach to spherical harmonics for hkl dependent peak shapes by 
 +'Peter Stephens (P.W. Stephens, J. Appl. Cryst. (1999) 32, 281-9) as coded in gsas. 
 +'eta term allows mixture of Gauss/Lorentz broadening:
 +'
 +'As an example try:
 +'prm s400 11769.84126`
 +'prm s004 153.55044`
 +'prm s220 28029.32854`
 +'prm s202 -1067.03124`
 +'prm eta 0.52180` min 0 max 1
 +'Stephens_tetragonal(s400, s004, s220, s202, eta)
 +
 +macro Stephens_tetragonal(s400, s004, s220, s202, eta)
 +{
 +prm mhkl = Abs(S400 (H^4+ K^4)+ S004 L^4+ S220 H^2 K^2 + S202 (H^2 L^2 + K^2 L^2) );
 +
 +prm pp = D_spacing^2 * Sqrt(Max(mhkl,0)) / 1000;
 +gauss_fwhm = 1.8/3.1415927 pp (1-eta) Tan(Th) + 0.0001;
 +lor_fwhm = 1.8/3.1415927 pp eta Tan(Th) + 0.0001;
 +}
 +
 +macro Stephens_monoclinic(s400, s040, s004, s220, s202, s022, s301, s121, s103, eta)
 +{
 +prm mhkl = H^4 s400 + K^4 s040 + L^4 s004 +
 +H^2 K^2 s220 + H^2 L^2 s202 + K^2 L^2 s022 +
 +H K^2 L s121 +
 +H L^3 s103 + H^3 L s301;
 +
 +prm pp = D_spacing^2 * Sqrt(Max(mhkl,0)) / 1000;
 +
 +gauss_fwhm = 1.8/3.1415927 pp (1-eta) Tan(Th) + 0.0001;
 +lor_fwhm = 1.8/3.1415927 pp eta Tan(Th) + 0.0001;
 +}
 +
 +macro Stephens_hexagonal(s400, s202, s004, eta)
 +{
 +prm mhkl = H^4 s400 + K^4 s400 + L^4 s004 +
 +H^2 K^2 3 s400 + H^2 L^2 s202 + K^2 L^2 s202 +
 +H K L^2 s202 +
 +H^3 K 2 s400 + H K^3 2 s400;
 +
 +prm pp = D_spacing^2 * Sqrt(Max(mhkl,0)) / 1000;
 +
 +gauss_fwhm = 1.8/3.1415927 pp (1-eta) Tan(Th) + 0.0001;
 +lor_fwhm = 1.8/3.1415927 pp eta Tan(Th) + 0.0001;
 +}
 +
 +macro Stephens_orthorhombic(s400, s040, s004, s220, s202, s022, eta)
 +{
 +prm mhkl = H^4 s400 + K^4 s040 + L^4 s004 +
 +H^2 K^2 s220 + H^2 L^2 s202 + K^2 L^2 s022;
 +
 +prm pp = D_spacing^2 * Sqrt(Max(mhkl,0)) / 1000;
 +
 +gauss_fwhm = 1.8/3.1415927 pp (1-eta) Tan(Th) + 0.0001;
 +lor_fwhm = 1.8/3.1415927 pp eta Tan(Th) + 0.0001;
 +}
 +
 +'Description: Robust refinement
 +'Contributed by: Kevin H. Stone, Saul H. Lapidus and Peter W. Stephens
 +'Reference: J. Appl. Cryst. (2009). 42, 385–391; "Implementation and use of robust refinement in powder diffraction in the presence of impurities"
 +macro Robust_refinement_xye
 +{
 +'Rescale peaks according to robust refinement algorithm
 +r_exp 4.390
 +prm test = Get(r_exp); 
 +prm N = (1/test)^2; 
 +prm !p0  =0.40007404;
 +prm !p1  =-2.5949286;
 +prm !p2  =4.3513542;
 +prm !p3  =-1.7400101;
 +prm !p4  =3.6140845 * 10^-1;
 +prm !p5  =-4.5247609 * 10^-2;
 +prm !p6  =3.5986364 * 10^-3;
 +prm !p7  =-1.8328008 * 10^-4;
 +prm !p8  =5.7937184 * 10^-6;
 +prm !p9  =-1.035303 * 10^-7;
 +prm !p10 =7.9903166 * 10^-10;
 +prm t = ((Yobs - Ycalc)/SigmaYobs);
 +prm testjohn = If( t < 0.8,
 +               (1/Max(SigmaYobs^2, 1))*N,
 +               If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7)
 +               *t + p6)*t + p5)*t + p4)*t + p3)
 +               *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2,
 +               N*(2.0131 * Ln(t) + 3.9183)/(Yobs - Ycalc)^2));
 +weighting = If( t < 0.8,
 +              (1/Max(SigmaYobs^2, 1))*N,
 +              If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7)
 +              *t + p6)*t + p5)*t + p4)*t + p3)
 +              *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2,
 +              N*(2.0131 * Ln(t) + 3.9183)/(Yobs - Ycalc)^2));
 +recal_weighting_on_iter
 +}
 +
 +macro Robust_refinement_poisson
 +{
 +'Rescale peaks according to robust refinement algorithm
 +'N.B. changed SigmaYobs to Yobs^0.5
 +r_exp 4.390
 +prm test = Get(r_exp); 
 +prm N = (1/test)^2; 
 +prm !p0  =0.40007404;
 +prm !p1  =-2.5949286;
 +prm !p2  =4.3513542;
 +prm !p3  =-1.7400101;
 +prm !p4  =3.6140845 * 10^-1;
 +prm !p5  =-4.5247609 * 10^-2;
 +prm !p6  =3.5986364 * 10^-3;
 +prm !p7  =-1.8328008 * 10^-4;
 +prm !p8  =5.7937184 * 10^-6;
 +prm !p9  =-1.035303 * 10^-7;
 +prm !p10 =7.9903166 * 10^-10;
 +prm t = ((Yobs - Ycalc)/Yobs^0.5);
 +prm testjohn = If( t < 0.8,
 +               (1/Max(Yobs, 1))*N,
 +               If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7)
 +               *t + p6)*t + p5)*t + p4)*t + p3)
 +               *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2,
 +               N*(2.0131 * Ln(t) + 3.9183)/(Yobs - Ycalc)^2));
 +weighting = If( t < 0.8,
 +              (1/Max(Yobs, 1))*N,
 +              If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7)
 +              *t + p6)*t + p5)*t + p4)*t + p3)
 +              *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2,
 +              N*(2.0131 * Ln(t) + 3.9183)/(Yobs - Ycalc)^2));
 +recal_weighting_on_iter
 +}
 +
 +
 +
 +
 +'Description: ride H atoms in organic structure
 +'Contributed by: Alan Coelho
 +macro H_ride(h_site, c_site, xv, yv, zv, beqcv)
 +{
 + site h_site
 + x = Constant((xv)-Get(Find_Child(Get(site_recs), c_site), x)) + Get(Find_Child(Get(site_recs), c_site), x);
 + y = Constant((yv)-Get(Find_Child(Get(site_recs), c_site), y)) + Get(Find_Child(Get(site_recs), c_site), y);
 + z = Constant((zv)-Get(Find_Child(Get(site_recs), c_site), z)) + Get(Find_Child(Get(site_recs), c_site), z);
 + occ H 1
 + beq beqcv
 +}
 +
 +'Description: Get the distance between two sites and report it in the .inp file
 +'Conributed by: John Evans
 +macro Get_Distance(sites, c, d_calc)
 +{
 +   #m_ifarg c ""
 +      #m_unique_not_refine c
 +   #m_endif
 + sites_distance c 
 + load site_to_restrain { sites }
 + prm = c; : d_calc
 +}
 +'Description: remove positive definite limits on adps
 +'Comment: by default topas puts limits on values of uij - it's often more useful to know if something goes npd
 +'Contributed by: Alan Coelho
 +macro adp_no_limits
 +{
 + move_to u11 min = Val - .05; max = Val + .05;
 + move_to u22 min = Val - .05; max = Val + .05;
 + move_to u33 min = Val - .05; max = Val + .05;
 + move_to u12 min = Val - .05; max = Val + .05;
 + move_to u13 min = Val - .05; max = Val + .05;
 + move_to u23 min = Val - .05; max = Val + .05;
 +}
 +
 +'Description: output cif file with adps for crystalmaker
 +'Comment: removes a couple of default topas cif items that crystalmaker doesn't like reading so saves editing files
 +'Contributed by: John Evans
 +macro Out_CIF_crystalmaker(file) {Out_CIF_crystalmaker_1(file) Out_CIF_crystalmaker_2(file)}
 +macro Out_CIF_crystalmaker_1(file)
 +{
 +   out file
 +      Out_String("\ndata_")
 +      Out(Get(phase_name), "\n_chemical_name_mineral ?%s?")
 +      Out(Get(a), "\n_cell_length_a  %V")
 +      Out(Get(b), "\n_cell_length_b  %V")
 +      Out(Get(c), "\n_cell_length_c  %V")
 +      Out(Get(al), "\n_cell_angle_alpha %V")
 +      Out(Get(be), "\n_cell_angle_beta  %V")
 +      Out(Get(ga), "\n_cell_angle_gamma %V")
 +      Out(Get(cell_volume), "\n_cell_volume %V")
 +
 +      Out(Get(sp_grp_char), "\n_space_group %s")
 +
 +      Out_String("\nloop_\n_symmetry_equiv_pos_as_xyz")
 +      Out(Get(sp_xyzs_txt),  "%s")
 +
 + Out_String("\nloop_")
 +         Out_String("\n_atom_site_label")
 +'         Out_String("\n_atom_site_type_symbol")
 +'         Out_String("\n_atom_site_symmetry_multiplicity")
 +         Out_String("\n_atom_site_fract_x")
 +         Out_String("\n_atom_site_fract_y")
 +         Out_String("\n_atom_site_fract_z")
 +         Out_String("\n_atom_site_occupancy")
 +         Out_String("\n_atom_site_B_iso_or_equiv")
 +         atom_out file append
 +            load out_record out_fmt out_eqn
 +            {
 +               "\n%s" = Get_From_String(Get(current_atom), site);
 +' " %s" = Get_From_String(Get(current_atom), atom);
 +'               " %3.0f" = Get_From_String(Get(current_atom), num_posns);
 + " %V" = Get_From_String(Get(current_atom), x);
 +               " %V" = Get_From_String(Get(current_atom), y);
 +               " %V" = Get_From_String(Get(current_atom), z);
 +               " %V" = Get_From_String(Get(current_atom), occ);
 +               " %V" = Get_From_String(Get(current_atom), beq);
 +            }
 +}
 +
 +macro Out_CIF_crystalmaker_2(file)
 +{
 +   out file append
 +      Out_String("\nloop_")
 +      Out_String("\n_atom_site_aniso_label")
 +'      Out_String("\n_atom_site_type_symbol")
 +      Out_String("\n_atom_site_aniso_U_11")
 +      Out_String("\n_atom_site_aniso_U_22")
 +      Out_String("\n_atom_site_aniso_U_33")
 +      Out_String("\n_atom_site_aniso_U_12")
 +      Out_String("\n_atom_site_aniso_U_13")
 +      Out_String("\n_atom_site_aniso_U_23")
 +      atom_out file append
 +         load out_record out_fmt out_eqn
 +         {
 +            "\n%s" = Get_From_String(Get(current_atom), site);
 +'            " %s" = Get_From_String(Get(current_atom), atom);
 +            " %V" = Get_From_String(Get(current_atom), u11);
 +            " %V" = Get_From_String(Get(current_atom), u22);
 +            " %V" = Get_From_String(Get(current_atom), u33);
 +            " %V" = Get_From_String(Get(current_atom), u12);
 +            " %V" = Get_From_String(Get(current_atom), u13);
 +            " %V" = Get_From_String(Get(current_atom), u23);
 +          }
 +}
 +
 +'Description: output cif file for Diamond
 +'Why: outputs Biso in format that Diamond will import properly
 +'Contributed by: Pamela Whitfield
 +macro Out_CIF_Diamond(file)
 +{
 +   out file
 +      Out_String("\ndata_")
 +      Out(Get(phase_name), "\n_chemical_name_mineral %s")
 +      Out(Get(a), "\n_cell_length_a  %V")
 +      Out(Get(b), "\n_cell_length_b  %V")
 +      Out(Get(c), "\n_cell_length_c  %V")
 +      Out(Get(al), "\n_cell_angle_alpha %V")
 +      Out(Get(be), "\n_cell_angle_beta  %V")
 +      Out(Get(ga), "\n_cell_angle_gamma %V")
 +      Out(Get(cell_volume), "\n_cell_volume %V")
 +
 +      Out(Get(sp_grp_char), "\n_symmetry_space_group_name_H-M %s")
 +
 +      Out_String("\nloop_\n_symmetry_equiv_pos_as_xyz")
 +      Out(Get(sp_xyzs_txt),  "%s")
 +
 + Out_String("\nloop_")
 + Out_String("\n_atom_site_label")
 +         Out_String("\n_atom_site_type_symbol")
 +         Out_String("\n_atom_site_fract_x")
 +         Out_String("\n_atom_site_fract_y")
 +         Out_String("\n_atom_site_fract_z")
 +         Out_String("\n_atom_site_occupancy")
 +         Out_String("\n_atom_site_symmetry_multiplicity")
 +         Out_String("\n_atom_site_adp_type")
 +         Out_String("\n_atom_site_U_iso_or_equiv")
 +         atom_out file append
 +            load out_record out_fmt out_eqn
 +            {
 +               "\n%s" = Get_From_String(Get(current_atom), site);
 +        " %s" = Get_From_String(Get(current_atom), atom);
 +               " %V" = Get_From_String(Get(current_atom), x);
 +               " %V" = Get_From_String(Get(current_atom), y);
 +               " %V" = Get_From_String(Get(current_atom), z);
 +               " %V" = Get_From_String(Get(current_atom), occ);
 +               " %3.0f" = Get_From_String(Get(current_atom), num_posns);
 +               " %s" = "Biso";
 +               " %V" = Get_From_String(Get(current_atom), beq);
 +            }
 +}
 +
 +macro Out_CIF_ADPs_Diamond(file)
 +{
 +   out file append
 +      Out_String("\nloop_")
 +      Out_String("\n_atom_site_aniso_label")
 +      Out_String("\n_atom_site_aniso_U_11")
 +      Out_String("\n_atom_site_aniso_U_22")
 +      Out_String("\n_atom_site_aniso_U_33")
 +      Out_String("\n_atom_site_aniso_U_12")
 +      Out_String("\n_atom_site_aniso_U_13")
 +      Out_String("\n_atom_site_aniso_U_23")
 +      atom_out file append
 +         load out_record out_fmt out_eqn
 +         {
 +            "\n%s" = Get_From_String(Get(current_atom), site);
 +            " %V" = Get_From_String(Get(current_atom), u11);
 +            " %V" = Get_From_String(Get(current_atom), u22);
 +            " %V" = Get_From_String(Get(current_atom), u33);
 +            " %V" = Get_From_String(Get(current_atom), u12);
 +            " %V" = Get_From_String(Get(current_atom), u13);
 +            " %V" = Get_From_String(Get(current_atom), u23);
 +          }
 +}
 +
 +
 +
 +'Description: generate dif file in uxd format for Bruker eva software
 +'Comment: lets you match up results of Rietveld refinement in eva
 +'Contributed by: John Evans
 +macro Out_Dif(file)
 +{
 +   out file
 +      Out_String("_D-I\n")
 +   phase_out file append load out_record out_fmt out_eqn
 +   {
 +     " %11.5f"   = D_spacing;
 +      " %11.5f\n" = I_after_scale_pks;
 +   }
 +}
 +
 +'Description: produce hkl labels and plots to use in gnuplot
 +'Comment: lets you manipulate plots quickly using gnuplot command line functionality
 +'Contributed by: John Evans
 +macro Out_gnuplot_labels(file)
 +{
 +    out file
 +      Out_String("# put quotation marks round hkl labels; change yoffset value to move labels\n")
 +      Out_String("set nolabel\n")
 +      Out_String("yoffset=1\n")
 +   phase_out file append load out_record out_fmt out_eqn
 +   {
 +     "set label  %3.0f" = H; " %3.0f" =K; " %3.0f" = L;
 +   " at %11.5f" = 2 57.2957795130823 Th;
 +      ", %11.5f * yoffset \n" = I_after_scale_pks;
 +   }
 +}
 +
 +macro Out_gnuplot_tics(file)
 +{
 +   phase_out file append load out_record out_fmt out_eqn
 +   {
 +     " %11.5f"   = 2 57.2957795130823 Th;
 +      " %11.5f\n" = I_after_scale_pks;
 +   }
 +}
 +
 +'Description: write out coordinates for Atoms
 +'Contributed by: John Evans
 +macro write_atoms(file)
 +{
 +out file 'append
 +Out_String("\nTITL output from topas")
 +Out(Get(sp_grp_char), "\nSPGP %s")
 +Out(Get(a), "\nCELL  %f")
 +Out(Get(b), "  %f")
 +Out(Get(c), "  %f")
 +Out(Get(al), " %f")
 +Out(Get(be), "  %f")
 +Out(Get(ga), " %f")
 +Out_String("\nFIELDS LAB COO TFB")
 +         atom_out file append
 +            load out_record out_fmt out_eqn
 +            {
 +               "\n%-7s" = Get_From_String(Get(current_atom), site);
 +               " %9.5f" = Get_From_String(Get(current_atom), x);
 +               " %9.5f" = Get_From_String(Get(current_atom), y);
 +               " %9.5f" = Get_From_String(Get(current_atom), z);
 +'               " %9.5f" = Get_From_String(Get(current_atom), occ);
 +               " \n%9.5f" = Get_From_String(Get(current_atom), beq);
 +            }
 +}
 +
 +'Description: write atoms .inp file with adps
 +'Contributed by: John Evans
 +macro write_atoms_adp(file)
 +{
 +out file 'append
 +Out_String("\nTITL output from topas")
 +Out(Get(sp_grp_char), "\nSPGP %s")
 +Out(Get(a), "\nCELL  %f")
 +Out(Get(b), "  %f")
 +Out(Get(c), "  %f")
 +Out(Get(al), " %f")
 +Out(Get(be), "  %f")
 +Out(Get(ga), " %f")
 +Out_String("\nFIELDS LAB COO TFU")
 +         atom_out file append
 +            load out_record out_fmt out_eqn
 +            {
 +               "\n%-7s" = Get_From_String(Get(current_atom), site);
 +               " %9.5f" = Get_From_String(Get(current_atom), x);
 +               " %9.5f" = Get_From_String(Get(current_atom), y);
 +               " %9.5f" = Get_From_String(Get(current_atom), z);
 +'               " %9.5f" = Get_From_String(Get(current_atom), occ);
 +               " \n%9.5f" = Get_From_String(Get(current_atom), u11);
 +               " %9.5f" = Get_From_String(Get(current_atom), u22);
 +               " %9.5f" = Get_From_String(Get(current_atom), u33);
 +               " %9.5f" = Get_From_String(Get(current_atom), u12);
 +               " %9.5f" = Get_From_String(Get(current_atom), u13);
 +               " %9.5f" = Get_From_String(Get(current_atom), u23);
 +            }
 +}
 +
 +</code>