PDFgetX2 History File

Any PDFgetX2 session at any stage can be saved into a history file, and loading of the history file will restore the saved session. Each internal parameter is given a key identified by a logical keyword in the history file. You could edit the parameter values, but this should rarely happen since all essential parameters are accessible from the GUI.

For your reference, a history file is included below. Some lines are truncated for readability.

# Format:
#   Two sections are in this history file:
#              1) Preprocess SPEC Data, 2)Get X-ray PDF
# First delimiter is #######(7) which separates the two, 
# second is #####(5) which starts each subsection following.
# Note:
#     You may modify this history file using a text editor, however,
#   extreme caution must be paid to preserve the format. There should
#   no blank before or after "=" sign, except no info available, please
#   don not change the number of strings in each line even that line is 
#   too long or too short!
#
History written: Sun Jan 18 15:53:29 2004
Produced by xiangyun
####### SPECData_Reduction #######
##### ScansData_Setup   ViewSelect_Isa=0
SpecFile=ingaas_tutorial.spec    Num_Scans=5
#L   NO.    Scannum  Valid  Select  Highlight Has_MCA
      0        1       1       1        1        0
      1        2       1       1        1        0
      2        3       1       1        1        0
      3        4       1       1        1        0
      4        5       1       1        1        0
##### SPECMCA_Setup
QColumn=pmQ    MonitorColumn=IC2    Num_Detectors=1
#L   Det_#  Used  SPEC_Col  MCACol USE_SPEC  Use_MCA
       0     1   ELASTIC          0       1       0
##### SPECCorrection_Setup
### Monitor_SetUp   TargetColumn=IC2    DTC_Isa=1
Theory_Isa=0   TotoalCountsColumn=<click_me>   
MeasuringTimeColumn=<click_me>   DeadTime=3.000000
Pulser_Isa=0   PulserColumn=<click_me>
None_Isa=1
### Detector_SetUp   TargetColumn=ELASTIC    DTC_Isa=1    IDetector=0
Theory_Isa=0   TotoalCountsColumn=TOTAL   
MeasuringTimeColumn=Seconds   DeadTime=11.600000
Pulser_Isa=1   PulserColumn=PULSER
None_Isa=0
## Merge_Setup  Normalize_Isa=1   NormColumn=IC2   NormColumnType=1
   AutoScale_Isa=0   Qmin=0.100000   Qmax=100.000000
#L Scannum   Add   Multiply   Qmin  Qmax  Imin Imax
      -1  0.000000   1.000000   1.000000   12.900000   0.000000   0.000000
      -1  0.000000   1.000000   1.000000   12.900000   0.000000   0.000000
      -1  0.000000   1.000000   12.00000   40.000000   0.000000   0.000000
      -1  0.000000   1.000000   12.00000   40.000000   0.000000   0.000000
      -1  0.000000   1.000000   12.00000   40.000000   0.000000   0.000000
### ScanData_DeGlitching     Num_Glitches=42
#L  scannum   column   imin  imax
  -1    -1    -1    -1
### MergedData_DeGlitching     Num_Glitches=1
#L  scannum   column   imin  imax
  -1    -1    -1    -1
##### Plot_Setup
  PlotStyle=1   DataType=2  CompareDetectors_Isa=0
  XColumn=<click_me>    YColumn=ELASTIC  NColumn_Isa=0  NColumn=IC2
 
####### Get_XPDF #######

##### General_Setting
title=X-ray PDF
workingdirectory=/u24/xiangyun/projects/PDFGetX/tutorial/
quiet=0    debug=0    autosave_isa=1    savefilenamebase=ingaas_tutorial
iqfilesurfix=.iq   sqfilesurfix=.sq   fqfilesurfix=.fq   grfilesurfix=.gr

##### DataFileFormat
datatype=0    (0:SPEC, 1:CHI, 2:nxm column, 3:unknown)
num_skiplines=0    comment_id=#    delimiter=
### SPEC Format    scan_id=#S    scan_delimiter=
columnname_id=#L    columnname_delimiter=
data_id=    data_delimiter=
### CHI Format
### nxm column Format
### End of file format

##### Data&Background
samfile=ingaas_tutorial.int    num_sams=1
sambkgfile=ingaas_tutorial.bkg    num_sambkgs=1
confile=    num_cons=1
conbkgfile=    num_conbkgs=1
det#  used  xcol detcol deterrcol xmin  xmax  add_det  mul_det   add_bkg  mul_bkg  add_con  mul_con  add_conbkg   mul_conbkg
  0    1    0    1    3    1.00000    40.0000    0.00000    1.00000    0.00000    1.00000    0.00000    1.00000    0.00000    1.00000    

##### Experiment_Setup
title=InGaAs local structure
user=Dr. Jeong
facility=CHESS
temperature=300.000    containermut=0.000500000    filtermut=0.0200000
## X-Ray   radiationtype=3
           (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize)
lambda=0.207800    energy=59.6655    polartype=2    polardegree=0.950000
## MonoChromator  crystaltype=0    (0:Perfect, 1:Mosaic, 2:None)
position=0    (0:Primary beam, 1:Diffracted beam)
dspacetype=2    (0:Si{111}, 1:Ge{111}, 2:Customize)    dspacing=3.13500

##### Sample_Setup information    num_atoms=3
#L symbol valence fractions z weight macoef asf_a[5] asf_b[5] asf_c compcoef_a[5] compcoef_b[5] compcoef_c
  Ga   0.000000   2.000000  31.000000  69.723000  39.956245  15.758946   6.841123   4.121016   2.714681   2.395246   3.121754   0.226057  12.482196  66.203621   0.007238  -0.847395   3.036000   5.176000  11.669200   8.294000   2.814800 104.577003  11.280300   2.066300   0.331400   0.038000   0.000000
  As   0.000000   3.000000  33.000000  74.921590  46.441498  17.025642   4.503441   3.715904   3.937200   6.790175   2.597739   0.003012  14.272119  50.437996   0.193015  -2.984117   3.338500   5.622900  12.244900   8.866800   2.913800  82.487900  12.072300   1.831700   0.299600   0.034100   0.000000
  In   0.000000   1.000000  49.000000 114.820000  20.441433   6.196477  18.816183   4.050479   1.638929  17.962912   0.042072   6.695665  31.009790 103.284348   0.610714   0.333097   4.703100   8.236100  16.420601  14.660800   4.949300  89.209602   8.996500   1.722900   0.206200   0.023800   0.000000
geometry=1    absorpCoef=1.1100000    numberdensity=0.00000
thickness=0.00000    packingFraction=0.00000    mut_theory=0.00000

##### GetIQ_Setup
xformat=2
filtercorr_isa=0    samfiltercorr_isa=0    sambkgfiltercorr_isa=0
confiltercorr_isa=0    conbkgfiltercorr_isa=0
scatveffcorr_isa=0    samconveffcorr_isa=1    sambkgveffcorr_isa=0
conbkgveffcorr_isa=0
nonegative_isa=1    negativevalue=-1.00000

##### Calibration_Data
## Detection efficiency energy dependence    detedepxaxis=0
detedepfunctype=0    detedep_elastic=1.00000    detedep_fluores=1.80000
detedep_quadra=0.00000    detedep_spline=0.00000    detedep_file=
## Detector transmission energy dependence    dettcoefxaxis=0
dettcoeffunctype=0    dettcoef_elastic=0.950000    dettcoef_fluores=0.60
dettcoef_quadra=0.00000    dettcoef_spline=0.00000    dettcoef_file=

##### IQ_Simulation
### Elastic    used_isa=1    mymethod=1
do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
do_polarization=1    do_oblincident=0    do_energydep=0
do_breitdirac=0    breitdiracexpo=2.00000
do_rulandwin=0    rulandwinwidth=0.00100000
do_useredit=0    add_user=0.00000    mul_user=1.00000
### Compton    used_isa=1    mymethod=0
do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
do_polarization=1    do_oblincident=0    do_energydep=0
do_breitdirac=1    breitdiracexpo=2.00000
do_rulandwin=1    rulandwinwidth=0.00300000
do_useredit=0    add_user=0.00000    mul_user=1.00000
### Fluores    used_isa=0    mymethod=1
do_samabsorp=1    do_multscat=1    do_conabsorp=0    do_airabsorp=0
do_polarization=1    do_oblincident=0    do_energydep=0
do_breitdirac=0    breitdiracexpo=2.00000
do_rulandwin=0    rulandwinwidth=0.00100000
do_useredit=0    add_user=0.00000    mul_user=1.00000

##### Correction_Setup    corrmethod=1
oblincident_isa=0    dettranscoef=0.999000    samfluore_isa=0
samfluoretype=0    samfluorescale=0.23000000
multiscat_isa=1    xraypolar_isa=1    samabsorp_isa=1
highqscale_isa=1    highqratio=0.490000    scaleconst=0.00159925
scaleconst_theory=0.00159925
comptonscat_isa=1    rulandwin_isa=1    rulandintewidth=0.00300000
comptonmethod=1    breitdirac_isa=1    breitdiracexponent=2
detefficiency_isa=0    detefficiencytype=0    (0-1: linear, 2-3: quadratic)
detefficiency_a=1.0500000    detefficiency_b=9.9999997e-05
lauediffuse_isa=1
weight_isa=1    weighttype=0    (0: <ASF>^2, 1: <ASF^2>, 2: Data Smoothed)
weightsmoothrmin=3.00000    weightsmoothwidth=100    weightsmoothcycles=600
editsq_isa=0    editsqtype=0    add_sq=0.00000    mul_sq=1.00000
editsqsmoothrmin=3.00000    editsqsmoothwidth=100    editsqsmoothcycles=600
smoothdata_isa=0   smoothfunctype=0   smoothqmin=12.0000   smoothboxwidth=9
interpolateqmin_isa=0    qmininterpolationtype=0
dampfq_isa=0    dampfqwidth=23.0000

##### SqGr_Optimization Setup
ftmethod=0    varcovarfile=grvar_covar.dat
## S(q)  qmin=1.000000    qmax=40.000000    qgrid=0.000000
## G(r)  rmin=0.000000    rmax=20.000000    rgrid=0.010000
## SqOptimization  sqoptfunction=1
optqmin=20.0000    optqmax=40.0000    optqgrid=0.00000
optrmin=0.00000    optrmax=2.20000    optrgrid=0.01000000
maxiter=20    relstep=0.00000    weighttype=2    weightfunc=0
fitbkgmult_isa=0    fitsampmut_isa=1    fitpolariz_isa=1
fitoblique_isa=0    fitfluores_isa=0
fitrulandw_isa=1    fitenergya_isa=0    fitenergyb_isa=0
fitsimurulandw_isa=1    fitDetEdepfluores_isa=0    fitDetEdepquadra_isa=0
fitDetEdepspline_isa=0   fitDetTCoefElastic_isa=0  fitDetTCoefFluores_isa=0
fitDetTcoefquadra_isa=0    fitDetTcoefspline_isa=0

##### Save&Plot Settings
datatype=SqtoFq    iqcorrtype=BkgSub    iqsimutype=SimuIq
sqcorrtype=DetEff    sqtofqtype=FqData
gropttype=OptFq    miscdatatype=AtomASF



Xiangyun Qiu 2004-04-23