Changeset 1004 for trunk/GSASIIobj.py


Ignore:
Timestamp:
Jul 21, 2013 8:38:32 PM (9 years ago)
Author:
toby
Message:

recapture focus on plot window so keyboard commands work

File:
1 edited

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  • trunk/GSASIIobj.py

    r981 r1004  
    346346Reflection Lists              \           A dict with an entry for each phase in the
    347347                                          histogram. The contents of each dict item
    348                                           is a list or reflections as described in the
     348                                          is a list of reflections as described in the
    349349                                          :ref:`Powder Reflections <PowderRefl_table>`
    350350                                          description.
     
    462462 6           sig, Gaussian width
    463463 7           gam, Lorenzian width
    464  8           Fobs**2
    465  9           Fcalc**2
     464 8           :math:`F_{obs}^2`
     465 9           :math:`F_{calc}^2`
    466466 10          reflection phase, in degrees
    467467 11          the equivalent reflections as a (m x 3)
     
    472472             reflections as a length (m) array
    473473 13          intensity correction for reflection, this times
    474              Fobs**2 or Fcalc**2 gives Iobs or Icalc
     474             :math:`F_{obs}^2` or :math:`F_{calc}^2` gives Iobs or Icalc
     475 14          dict with the form factor (f or b) by atom type
     476             symbol at the reflection position.
     477==========  ====================================================
     478
     479Single Crystal Tree Items
     480-------------------------
     481
     482.. _Xtal_table:
     483
     484.. index::
     485   single: Single Crytsal data object description
     486   single: Data object descriptions; Single crystal data
     487
     488Every single crystal diffraction histogram is stored in the GSAS-II data tree
     489with a top-level entry named beginning with the string "HKLF ". The
     490diffraction data for that information are directly associated with
     491that tree item and there are a series of children to that item. The
     492routine :func:`~GSASII.GSASII.GetUsedHistogramsAndPhasesfromTree` will
     493load this information into a dictionary where the child tree name is
     494used as a key, and the information in the main entry is assigned
     495a key of ``Data``, as outlined below.
     496
     497.. tabularcolumns:: |l|l|p{4in}|
     498
     499======================  ===============  ====================================================
     500  key                      sub-key        explanation
     501======================  ===============  ====================================================
     502Data
     503                                          A list of lists, where each inner item
     504                                          is an individual reflection
     505                                          as described in the
     506                                          :ref:`Single Crystal Reflections
     507                                          <XtalRefl_table>`
     508                                          description.
     509
     510Instrument Parameters         \           A list containing two dicts where the possible
     511                                          keys in each dict are listed below. The value
     512                                          for most items is a list containing two values:
     513                                          the initial value, the current value.
     514                                          The first and second
     515                                          values are floats unless otherwise noted.
     516\                         Lam             Specifies a wavelength in Angstroms (two floats)
     517\                         Type            Histogram type (two str values):
     518                                           * 'SXC' for constant wavelength x-ray
     519                                           * 'SNC' for constant wavelength neutron
     520                                           * 'SNT' for time of flight neutron
     521\                         InstrName       A name for the instrument, used in preparing
     522                                          a CIF (str).
     523
     524wtFactor                      \           A weighting factor to increase or decrease
     525                                          the leverage of data in the histogram (float).
     526                                          A value of 1.0 weights the data with their
     527                                          standard uncertainties and a larger value
     528                                          increases the weighting of the data (equivalent
     529                                          to decreasing the uncertainties).
     530
     531hId                           \           The number assigned to the histogram when
     532                                          the project is loaded or edited (can change)
     533======================  ===============  ====================================================
     534
     535Single Crystal Reflection Data Structure
     536----------------------------------------
     537
     538.. _XtalRefl_table:
     539
     540.. index::
     541   single: Single Crystal reflection object description
     542   single: Data object descriptions; Single Crystal Reflections
     543   
     544For every phase in a histogram, the ``Reflection Lists`` value is a list of
     545reflections. The items in that list are documented below.
     546
     547==========  ====================================================
     548  index         explanation
     549==========  ====================================================
     550 0,1,2       h,k,l (float)
     551 3           multiplicity
     552 4           d-space, Angstrom
     553 5           :math:`F_{obs}^2`
     554 6           :math:`\sigma(F_{obs}^2)`
     555 7           :math:`F_{calc}^2`
     556 8           :math:`F_{obs}^2T`
     557 9           :math:`F_{calc}^2T`
     558 10          reflection phase, in degrees
     559 11          the equivalent reflections as a (m x 3)
     560             np.array.
     561 12          phase shift for each of the equivalent
     562             reflections as a length (m) array
     563 13          intensity correction for reflection, this times
     564             :math:`F_{obs}^2` or :math:`F_{calc}^2`
     565             gives Iobs or Icalc
     566             (not used in single crystals?)
    475567 14          dict with the form factor (f or b) by atom type
    476568             symbol at the reflection position.
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