###
# Copyright 2008-2011 Diamond Light Source Ltd.
# This file is part of Diffcalc.
#
# Diffcalc is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# Diffcalc is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with Diffcalc.  If not, see <http://www.gnu.org/licenses/>.
###


#!Go to lattice menu to set lattice parameters
#lattice
#a1     3.840100
#a2     3.840100
#a3     5.430720
#a4    90.000000
#a5    90.000000
#a6    90.000000
#compute return
#!Go to fixed parameter menu to set parameters
#fixed
#alpha     0
#gamma     0.000000
#incoming     0
#outgoing     0
#h_crystal     0.000000
#k_crystal     0.000000
#l_crystal     1.000000
#wave     5.067085
#mirror 1
#return
#!Go to circle limits menu
#limits
#alpha   -2.1430   27.8570
#delta   -2.3070  125.0000
#gamma  -50.0000   50.0000
#omega -185.0000   30.0000
#chi    -14.0000   14.0000
#phi   -400.0000  400.0000
#return
#!Go to orientation menu to set parameters
#orient
#sigma    -1.350000 # zeroed for some
#tau  -106.000000 #zeroed for some
#surfhkl -4.86513e-03 1.67605e-04 8.64299e-01 #zeroed for some

#input
#orient 1   1.000   0.000   1.0628
#      5.000    22.790     0.000     1.552    22.400    14.255
#orient 2   0.000   1.000   1.0628
#      5.000    22.790     0.000     4.575    24.275   101.320


#DIF.ORIENT>li
#                      0.997161 -0.062217  0.042420
#                U =   0.062542  0.998022 -0.006371
#                     -0.041940  0.009006  0.999080
#
#sigma =     0.0000
#tau   =     0.0000
#Surface normal in hkl frame = (0.000e+00,0.000e+00,1.000e+00)
#DIF.FIX>li
#alpha      =     0.0000
#gamma      =     0.0000
#beta_in    =     8.0000
#beta_out   =     1.0000
#wavevector =     5.0671  <=>  lambda = 1.2400
#mirror     =    +1
#h_crystal  =     0.0000
#k_crystal  =     0.0000
#l_crystal  =     1.0000
#DIF.MODE>li
#Incidence angle equals outgoing angle
#Alpha and gamma fixed

{1}

#DIF>cal .7 .9 1.3
#DEBUGFILE = difbug.txt*** SURFMODE = 1
#<<< entering angcal.do_hkl_to_angles >>>
# -> h,k,l = 0.700000 0.900000 1.300000
# -> alpha_fix = 0.000000
# -> gamma_fix = 0.000000
# -> difmode = 3
# -> BETMODE = 3
#<- beta_in = 0.145358
#<-delta_comp = 0.477448
#<- h_phi_norm:
#        0.464987                0.639188                0.612557
# - q_alpha_norm:
#        0.971641                -0.236463               0.000000
# -> a =
#        0.464987                0.639188                0.612557
# -> b =
#        0.971641                -0.236463               0.000000
# <- coxi = 0.300656
# <- xi = 1.265416
# - r0_matrix:
#        0.316787                0.797295                0.513776
#        -0.664730               0.573015                -0.479361
#        -0.676594               -0.189667               0.711510
# -> a =
#        0.971641                -0.236463               0.000000
# -> b =
#        1.000000                0.000000                0.000000
# <- coxi = 0.971641
# <- xi = 0.238724
# - t_matrix:
#        0.971641                -0.236463               0.000000
#        0.236463                0.971641                0.000000
#        0.000000                0.000000                1.000000
# - surf_norm_phi:
#        0.000000                -0.000000               1.000000
# - surf_psi:
#        0.612557                -0.344278               0.711510
# - v21=-0.236463 - v22=0.971641 - v23=0.000000 - a=-0.334514 - b=0.691332 - c=0.
#000000
# psi=0.450660←[0;1;33;44mWARNING, chi outside limits←[0;1;37;44m
#       h       k       l    alpha    delta    gamma    omega      chi      phi
#   0.700   0.900   1.300   0.0000  27.3557   0.0000  13.6779  37.7746  53.9654
#
#                          beta_in beta_out      rho      eta twotheta
#                           8.3284   8.3284  36.5258   0.1117  27.3557


{2}
#DIF.FIX>al
#Rotary table angle (if fixed): 5
#DIF.FIX>re
#DIF>calc .7 .9 1.3
#DEBUGFILE = difbug.txt*** SURFMODE = 1
#<<< entering angcal.do_hkl_to_angles >>>
# -> h,k,l = 0.700000 0.900000 1.300000
# -> alpha_fix = 0.087266
# -> gamma_fix = 0.000000
# -> difmode = 3
# -> BETMODE = 3
#<- beta_in = 0.145358
#<-delta_comp = 0.470011
#<- h_phi_norm:
#        0.464987                0.639188                0.612557
# - q_alpha_norm:
#        0.957647                -0.221243               0.184291
# -> a =
#        0.464987                0.639188                0.612557
# -> b =
#        0.957647                -0.221243               0.184291
# <- coxi = 0.416766
# <- xi = 1.140911
# - r0_matrix:
#        0.462060                0.804557                0.373079
#        -0.625426               0.593875                -0.506117
#        -0.628763               0.000523                0.777597
# -> a =
#        0.957647                -0.221243               0.184291
# -> b =
#        1.000000                0.000000                0.000000
# <- coxi = 0.957647
# <- xi = 0.292079
# - t_matrix:
#        0.957647                -0.221243               0.184291
#        0.221243                0.974996                0.020828
#        -0.184291               0.020828                0.982651
# - surf_norm_phi:
#        0.000000                -0.000000               1.000000
# - surf_psi:
#        0.612557                -0.394726               0.684811
# - v21=-0.236463 - v22=0.969471 - v23=-0.064895 - a=-0.427116 - b=0.638288 - c=0
#.000000
# psi=0.589726←[0;1;33;44mWARNING, chi outside limits←[0;1;37;44m
#       h       k       l    alpha    delta    gamma    omega      chi      phi
#   0.700   0.900   1.300   5.0000  26.9296   0.0000   8.4916  27.2563  59.5855
#
#                          beta_in beta_out      rho      eta twotheta
#                           8.3284   8.3284  26.9332   0.1117  27.3557
{3}

#DIF>cal .7 .9 1.3
#DEBUGFILE = difbug.txt*** SURFMODE = 1
#<<< entering angcal.do_hkl_to_angles >>>
# -> h,k,l = 0.700000 0.900000 1.300000
# -> alpha_fix = 0.087266
# -> gamma_fix = 0.174533
# -> difmode = 3
# -> BETMODE = 3
#<- beta_in = 0.145358
#<-delta_comp = 0.400814
#<- h_phi_norm:
#        0.464987                0.639188                0.612557
# - q_alpha_norm:
#        0.812475                -0.189119               0.551469
# -> a =
#        0.464987                0.639188                0.612557
# -> b =
#        0.812475                -0.189119               0.551469
# <- coxi = 0.594714
# <- xi = 0.933886
# - r0_matrix:
#        0.732257                0.678116                0.062920
#        -0.536408               0.631214                -0.560210
#        -0.419603               0.376467                0.825958
# -> a =
#        0.812475                -0.189119               0.551469
# -> b =
#        1.000000                0.000000                0.000000
# <- coxi = 0.812475
# <- xi = 0.622411
# - t_matrix:
#        0.812475                -0.189119               0.551469
#        0.189119                0.980267                0.057542
#        -0.551469               0.057542                0.832208
# - surf_norm_phi:
#        0.000000                -0.000000               1.000000
# - surf_psi:
#        0.612557                -0.489729               0.620435
# - v21=-0.236463 - v22=0.971522 - v23=-0.015209 - a=-0.485218 - b=0.595318 - c=0
#.000000
# psi=0.683855       h       k       l    alpha    delta    gamma    omega      c
#hi      phi
#   0.700   0.900   1.300   5.0000  22.9649  10.0000-137.7796  -4.9721 203.0655
#
#                          beta_in beta_out      rho      eta twotheta
#                           8.3284   8.3284   3.6800   0.1117  27.3557

{4}
#DIF>fi
#DIF.FIX>li
#alpha      =     5.0000
#gamma      =    10.0000
#beta_in    =     4.0000
#beta_out   =     1.0000
#wavevector =     5.0671  <=>  lambda = 1.2400
#mirror     =    +1
#h_crystal  =     0.0000
#k_crystal  =     0.0000
#l_crystal  =     1.0000
#DIF.FIX>re
#DIF>mo
#DIF.MODE>li
#Fixed angle of incidence
#Alpha and gamma fixed

#DIF>calc .7 .9 1.3
#DEBUGFILE = difbug.txt*** SURFMODE = 1
#<<< entering angcal.do_hkl_to_angles >>>
# -> h,k,l = 0.700000 0.900000 1.300000
# -> alpha_fix = 0.087266
# -> gamma_fix = 0.174533
# -> difmode = 3
# -> BETMODE = 123
#<- beta_in = 0.069813
#<-delta_comp = 0.400814
#<- h_phi_norm:
#        0.464987                0.639188                0.612557
# - q_alpha_norm:
#        0.812475                -0.189119               0.551469
# -> a =
#        0.464987                0.639188                0.612557
# -> b =
#        0.812475                -0.189119               0.551469
# <- coxi = 0.594714
# <- xi = 0.933886
# - r0_matrix:
#        0.732257                0.678116                0.062920
#        -0.536408               0.631214                -0.560210
#        -0.419603               0.376467                0.825958
# -> a =
#        0.812475                -0.189119               0.551469
# -> b =
#        1.000000                0.000000                0.000000
# <- coxi = 0.812475
# <- xi = 0.622411
# - t_matrix:
#        0.812475                -0.189119               0.551469
#        0.189119                0.980267                0.057542
#        -0.551469               0.057542                0.832208
# - surf_norm_phi:
#        0.000000                -0.000000               1.000000
# - surf_psi:
#        0.612557                -0.489729               0.620435
# - v21=-0.236463 - v22=0.971522 - v23=-0.015209 - a=-0.485218 - b=0.595318 - c=0
#.075090
# psi=0.781784       h       k       l    alpha    delta    gamma    omega      c
#hi      phi
#   0.700   0.900   1.300   5.0000  22.9649  10.0000 -11.8850   4.7799  80.4416
#
#                          beta_in beta_out      rho      eta twotheta
#                           4.0000  12.7054   4.6772   0.1866  27.3557

{5}
DIF>or
DIF.ORIENT>li
                      0.997161 -0.062217  0.042420
                U =   0.062542  0.998022 -0.006371
                     -0.041940  0.009006  0.999080

sigma =    -1.3500
tau   =  -106.0000
Surface normal in hkl frame = (0.000e+00,0.000e+00,0.000e+00)
DIF.ORIENT>fi
←[0;1;33;44mERROR, command "fi" not recognized←[0;1;37;44m
DIF.ORIENT>re
DIF>fi
DIF.FIX>li
alpha      =     5.0000
gamma      =    10.0000
beta_in    =     4.0000
beta_out   =     1.0000
wavevector =     5.0671  <=>  lambda = 1.2400
mirror     =    +1
h_crystal  =     0.0000
k_crystal  =     0.0000
l_crystal  =     1.0000

Incidence angle equals outgoing angle
Alpha and gamma fixed
DIF.MODE>re
DIF>calc .7 .9 1.3
DEBUGFILE = difbug.txt*** SURFMODE = 1
<<< entering angcal.do_hkl_to_angles >>>
 -> h,k,l = 0.700000 0.900000 1.300000
 -> alpha_fix = 0.087266
 -> gamma_fix = 0.174533
 -> difmode = 3
 -> BETMODE = 3
<- beta_in = 0.142580
<-delta_comp = 0.400814
<- h_phi_norm:
        0.464987                0.639188                0.612557
 - q_alpha_norm:
        0.812475                -0.189119               0.551469
 -> a =
        0.464987                0.639188                0.612557
 -> b =
        0.812475                -0.189119               0.551469
 <- coxi = 0.594714
 <- xi = 0.933886
 - r0_matrix:
        0.732257                0.678116                0.062920
        -0.536408               0.631214                -0.560210
        -0.419603               0.376467                0.825958
 -> a =
        0.812475                -0.189119               0.551469
 -> b =
        1.000000                0.000000                0.000000
 <- coxi = 0.812475
 <- xi = 0.622411
 - t_matrix:
        0.812475                -0.189119               0.551469
        0.189119                0.980267                0.057542
        -0.551469               0.057542                0.832208
 - surf_norm_phi:
        0.006494                -0.022647               0.999722
 - surf_psi:
        0.600931                -0.509673               0.615724
 - v21=-0.236463 - v22=0.971522 - v23=-0.015209 - a=-0.504523 - b=0.590437 - c=0
.000000
 psi=0.707095       h       k       l    alpha    delta    gamma    omega      c
hi      phi
   0.700   0.900   1.300   5.0000  22.9649  10.0000  30.6586   4.5295  35.4036

                          beta_in beta_out      rho      eta twotheta
                           8.1693   8.1693   2.8586   0.1294  27.3557

{6}
Fixed angle of incidence
Alpha and gamma fixed
DIF.MODE>re
DIF>calc .7 .9 1.3
DEBUGFILE = difbug.txt*** SURFMODE = 1
<<< entering angcal.do_hkl_to_angles >>>
 -> h,k,l = 0.700000 0.900000 1.300000
 -> alpha_fix = 0.087266
 -> gamma_fix = 0.174533
 -> difmode = 3
 -> BETMODE = 123
<- beta_in = 0.104720
<-delta_comp = 0.400814
<- h_phi_norm:
        0.464987                0.639188                0.612557
 - q_alpha_norm:
        0.812475                -0.189119               0.551469
 -> a =
        0.464987                0.639188                0.612557
 -> b =
        0.812475                -0.189119               0.551469
 <- coxi = 0.594714
 <- xi = 0.933886
 - r0_matrix:
        0.732257                0.678116                0.062920
        -0.536408               0.631214                -0.560210
        -0.419603               0.376467                0.825958
 -> a =
        0.812475                -0.189119               0.551469
 -> b =
        1.000000                0.000000                0.000000
 <- coxi = 0.812475
 <- xi = 0.622411
 - t_matrix:
        0.812475                -0.189119               0.551469
        0.189119                0.980267                0.057542
        -0.551469               0.057542                0.832208
 - surf_norm_phi:
        0.006494                -0.022647               0.999722
 - surf_psi:
        0.600931                -0.509673               0.615724
 - v21=-0.236463 - v22=0.971522 - v23=-0.015209 - a=-0.504523 - b=0.590437 - c=0
.037569
 psi=0.755489       h       k       l    alpha    delta    gamma    omega      c
hi      phi
   0.700   0.900   1.300   5.0000  22.9649  10.0000   2.2388   4.3898  65.4395

                          beta_in beta_out      rho      eta twotheta
                           6.0000  10.3504   3.3267   0.1664  27.3557

{7}
DIF.FIX>re
DIF>calc .7 .9 1.3
DEBUGFILE = difbug.txt*** SURFMODE = 1
<<< entering angcal.do_hkl_to_angles >>>
 -> h,k,l = 0.700000 0.900000 1.300000
 -> alpha_fix = 0.087266
 -> gamma_fix = 0.174533
 -> difmode = 3
 -> BETMODE = 2
<- beta_in = 0.163048
<-delta_comp = 0.400814
<- h_phi_norm:
        0.464987                0.639188                0.612557
 - q_alpha_norm:
        0.812475                -0.189119               0.551469
 -> a =
        0.464987                0.639188                0.612557
 -> b =
        0.812475                -0.189119               0.551469
 <- coxi = 0.594714
 <- xi = 0.933886
 - r0_matrix:
        0.732257                0.678116                0.062920
        -0.536408               0.631214                -0.560210
        -0.419603               0.376467                0.825958
 -> a =
        0.812475                -0.189119               0.551469
 -> b =
        1.000000                0.000000                0.000000
 <- coxi = 0.812475
 <- xi = 0.622411
 - t_matrix:
        0.812475                -0.189119               0.551469
        0.189119                0.980267                0.057542
        -0.551469               0.057542                0.832208
 - surf_norm_phi:
        0.006494                -0.022647               0.999722
 - surf_psi:
        0.600931                -0.509673               0.615724
 - v21=-0.236463 - v22=0.971522 - v23=-0.015209 - a=-0.504523 - b=0.590437 - c=-
0.020228
 psi=0.681046       h       k       l    alpha    delta    gamma    omega      c
hi      phi
   0.700   0.900   1.300   5.0000  22.9649  10.0000  43.4628   5.0387  21.7292

                          beta_in beta_out      rho      eta twotheta
                           9.3419   7.0000   2.6310   0.1095  27.3557
                           
{8}

                           8.1693   8.1693   0.0000   0.1294  27.3557
DIF>mo
DIF.MODE>li
Incidence angle equals outgoing angle
Out-of-plane angle (gamma) fixed
Surface normal horizontal
DIF.MODE>re
DIF>fi
DIF.FIX>li
alpha      =     5.0000
gamma      =    10.0000
beta_in    =     8.0000
beta_out   =     1.0000
wavevector =     5.0671  <=>  lambda = 1.2400
mirror     =    +1
h_crystal  =     0.0000
k_crystal  =     0.0000
l_crystal  =     1.0000
DIF.FIX>re
DIF>or
DIF.ORIENT>li
                      0.997161 -0.062217  0.042420
                U =   0.062542  0.998022 -0.006371
                     -0.041940  0.009006  0.999080

sigma =    -1.3500
tau   =  -106.0000
Surface normal in hkl frame = (0.000e+00,0.000e+00,0.000e+00)
                           
-> h,k,l = 0.700000 0.900000 1.300000
-> alpha_fix = 0.087266
-> gamma_fix = 0.174533
-> difmode = 2
-> BETMODE = 3
- beta_in = 0.142580
-> a =
       0.006494                -0.022647               0.999722
-> b =
       0.000000                -0.142098               0.989853
<- coxi = 0.992796
<- xi = 0.120106
-delta_comp = 0.386317
- h_phi_norm:
       0.464987                0.639188                0.612557
- q_alpha_norm:
       0.784595                -0.173246               0.595312
-> a =
       0.464987                0.639188                0.612557
-> b =
       0.784595                -0.173246               0.595312
<- coxi = 0.618753
<- xi = 0.903642
- r0_matrix:
       0.765049                0.643327                0.028814
       -0.520794               0.644410                -0.559919
       -0.378779               0.413359                0.828046
-> a =
       0.784595                -0.173246               0.595312
-> b =
       1.000000                0.000000                0.000000
<- coxi = 0.784595
<- xi = 0.668754
- t_matrix:
       0.784595                -0.173246               0.595312
       0.173246                0.983182                0.057792
       -0.595312               0.057792                0.801413
- surf_norm_phi:
       0.006494                -0.022647               0.999722
- surf_psi:
       0.600931                -0.517538               0.609128
- v21=-0.236463 - v22=0.971207 - v23=-0.029010 - a=-0.520308 - b=0.576575 - c=-
.000000
psi=0.734145       h       k       l    alpha    delta    gamma    omega      c
i      phi
  0.700   0.900   1.300   6.1937  22.1343  10.0000  46.9523   1.5102  18.8112

                         beta_in beta_out      rho      eta twotheta
                          8.1693   8.1693   0.0000   0.1294  27.3557

{9}
DIF>mo
DIF.MODE>li
Incidence angle equals outgoing angle
Rotary table (alpha) fixed
Surface normal horizontal
DIF.MODE>re
DIF>fi
DIF.FIX>li
alpha      =     5.0000
gamma      =    10.0000
beta_in    =     8.0000
beta_out   =     1.0000
wavevector =     5.0671  <=>  lambda = 1.2400
mirror     =    +1
h_crystal  =     0.0000
k_crystal  =     0.0000
l_crystal  =     1.0000

-> h,k,l = 0.700000 0.900000 1.300000
-> alpha_fix = 0.087266
-> gamma_fix = 0.174533
-> difmode = 123
-> BETMODE = 3
- beta_in = 0.142580
-> a =
       0.006494                -0.022647               0.999722
-> b =
       0.000000                -0.142098               0.989853
<- coxi = 0.992796
<- xi = 0.120106
-delta_comp = 0.387782
- h_phi_norm:
       0.464987                0.639188                0.612557
- q_alpha_norm:
       0.784595                -0.185610               0.591574
-> a =
       0.464987                0.639188                0.612557
-> b =
       0.784595                -0.185610               0.591574
<- coxi = 0.608560
<- xi = 0.916552
- r0_matrix:
       0.758937                0.650653                0.025810
       -0.524967               0.634822                -0.566931
       -0.385260               0.416716                0.823361
-> a =
       0.784595                -0.185610               0.591574
-> b =
       1.000000                0.000000                0.000000
<- coxi = 0.784595
<- xi = 0.668754
- t_matrix:
       0.784595                -0.185610               0.591574
       0.185610                0.980695                0.061528
       -0.591574               0.061528                0.803900
- surf_norm_phi:
       0.006494                -0.022647               0.999722
- surf_psi:
       0.600931                -0.520396               0.606688
- v21=-0.236463 - v22=0.971601 - v23=-0.008771 - a=-0.510938 - b=0.584895 - c=0
000000
psi=0.718011       h       k       l    alpha    delta    gamma    omega      c
i      phi
  0.700   0.900   1.300   5.0000  22.2183  11.1054  65.8276   2.5180  -0.0749

                         beta_in beta_out      rho      eta twotheta
                          8.1693   8.1693  -0.0000   0.1294  27.3557
                          
{10}
DIF.MODE>Zaxis
DIF.MODE>li
Incidence angle equals outgoing angle
Z-axis mode
Surface normal horizontal
DIF.MODE>re
DIF>fi
DIF.FIX>li
alpha      =     5.0000
gamma      =    10.0000
beta_in    =     8.0000
beta_out   =     1.0000
wavevector =     5.0671  <=>  lambda = 1.2400
mirror     =    +1
h_crystal  =     0.0000
k_crystal  =     0.0000
l_crystal  =     1.0000
DIF>calc .7 .9 1.3
DEBUGFILE = difbug.txt*** SURFMODE = 1
<<< entering angcal.do_hkl_to_angles >>>
 -> h,k,l = 0.700000 0.900000 1.300000
 -> alpha_fix = 0.087266
 -> gamma_fix = 0.174533
 -> difmode = 4
 -> BETMODE = 3<-delta_comp = 0.384244
       h       k       l    alpha    delta    gamma    omega      chi      phi
   0.700   0.900   1.300   8.1693  22.0156   8.1693 -40.2188   1.3500 106.0000

                          beta_in beta_out      rho      eta twotheta
                           8.1693   8.1693  -0.0000   0.1294  27.3557

{11}
DIF>mo
DIF.MODE>in
DIF.MODE>re
DIF>calc .7 .9 1.3
DEBUGFILE = difbug.txt*** SURFMODE = 1
<<< entering angcal.do_hkl_to_angles >>>
 -> h,k,l = 0.700000 0.900000 1.300000
 -> alpha_fix = 0.087266
 -> gamma_fix = 0.000000
 -> difmode = 4
 -> BETMODE = 123<-delta_comp = 0.384245
       h       k       l    alpha    delta    gamma    omega      chi      phi
   0.700   0.900   1.300   8.0000  22.0156   8.3386 -40.0939   1.3500 106.0000

                          beta_in beta_out      rho      eta twotheta
                           8.0000   8.3386  -0.0000   0.1322  27.3557
                           
{12}
DIF>mo
DIF.MODE>out
DIF.MODE>re
DIF>calc .7 .9 1.3
DEBUGFILE = difbug.txt*** SURFMODE = 1
<<< entering angcal.do_hkl_to_angles >>>
 -> h,k,l = 0.700000 0.900000 1.300000
 -> alpha_fix = 0.087266
 -> gamma_fix = 0.000000
 -> difmode = 4
 -> BETMODE = 2<-delta_comp = 0.385708
       h       k       l    alpha    delta    gamma    omega      chi      phi
   0.700   0.900   1.300  15.4706  22.0994   1.0000 -45.5521   1.3500 106.0000

                          beta_in beta_out      rho      eta twotheta
                          15.4706   1.0000  -0.0000   0.0079  27.3557
