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Commit 577a0ee9 authored by Peterson, Peter's avatar Peterson, Peter
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Re #9572. Fixing up documentation.

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......@@ -52,31 +52,7 @@ namespace Mantid
declareProperty(
new WorkspaceProperty<Workspace>("InputWorkspace","",Direction::InOut),
"The workspace with which to associate the sample ");
declareProperty("ChemicalFormula", "", "ChemicalFormula or AtomicNumber must be given. "
"Enter a composition as a molecular formula of \n"
"elements or isotopes. For example, basic "
"elements might be \"H\", \"Fe\" or \"Si\", etc. \n"
"A molecular formula of elements might be "
"\"H4-N2-C3\", which corresponds to a molecule \n"
"with 4 Hydrogen atoms, 2 Nitrogen atoms and "
"3 Carbon atoms. Each element in a molecular \n"
"formula is followed by the number of the atoms "
"for that element, specified _without a hyphen_, \n"
"because each element is separated from other "
"elements using a hyphen. The number of atoms \n"
"can be integer or float, but must start with "
"a digit, e.g. 0.6 is fine but .6 is not. \n"
"Isotopes may also be included in a material "
"composition, and can be specified alone \n"
"(as in \"Li7\"), or in a molecular formula "
"(as in \"(Li7)2-C-H4-N-Cl6\"). Note, however, \n"
"that No Spaces or Hyphens are allowed in an "
"isotope symbol specification. Also Note \n"
"that for isotopes specified in a molecular "
"expression, the isotope must be enclosed \n"
"by parenthesis, except for two special "
"cases, D and T, which stand for H2 and H3, \n"
"respectively.");
declareProperty("ChemicalFormula", "", "ChemicalFormula or AtomicNumber must be given.");
declareProperty("AtomicNumber", 0, "ChemicalFormula or AtomicNumber must be given");
declareProperty("MassNumber", 0, "Mass number if ion (default is 0)");
auto mustBePositive = boost::make_shared<BoundedValidator<double> >();
......
......@@ -9,6 +9,24 @@
Description
-----------
The low resolution time-of-flight cutoff is determined by one of two methods.
The selection is made based on whether or not ``MinWavelength`` is specified.
MinWavelength
#############
If the minimum wavelength is specified, then the mimimum time-of-flight for each pixel is calculated by converting the ``MinWavelength`` to time-of-flight using the standard equation found in :ref:`algm-ConvertUnits`.
Hodges Criteria
###############
First is calculated the value of :math:`dspmap = 1/DIFC`. Then the value of
:math:`sqrtdmin = \sqrt{T_{min} / DIFC_{ref}} + m_K * \log_{10}(dspmap * DIFC_{ref})`
If this is a negative number then the minimum time-of-flight is set to zero. Otherwise
it is caculated as
:math:`tmin = sqrtdmin * sqrtdmin / dspmap`
.. categories::
......@@ -9,15 +9,31 @@
Description
-----------
This algorithm saves an ARIEL-style 5-column ASCII .cal file.
This algorithm saves an
`ARIEL-style <http://www.isis.stfc.ac.uk/instruments/gem/software/ariel-installation-instructions6723.html>`__
5-column ASCII .cal file. Here is an excerpt::
# Calibration file for instrument POWGEN written on 2014-02-14T18:46:31.610072000.
# Format: number UDET offset select group
0 -1 0.0000000 1 0
1 110000 0.0001250 1 1
2 110001 0.0003750 1 1
3 110002 -0.0020000 1 1
4 110003 0.0000000 0 1
5 110004 0.0000000 0 1
The format is
- Number: ignored.\* UDET: detector ID.\* Offset: calibration offset.
Comes from the OffsetsWorkspace, or 0.0 if none is given.
- Select: 1 if selected (not masked out). Comes from the MaskWorkspace,
or 1 if none is given.
- Group: group number. Comes from the GroupingWorkspace, or 1 if none
is given.
- number: ignored.
- UDET: detector ID.
- offset: calibration offset used in :ref:`algm-AlignDetectors`. Comes from
the ``OffsetsWorkspace``, or 0.0 if none is given.
- select: 1 if selected (use the pixel). Comes from the ``MaskWorkspace``,
or 1 if none is given.
- group: what group to focus to in :ref:`algm-DiffractionFocussing`. Comes from the
``GroupingWorkspace``, or 1 if none is given.
:ref:`algm-LoadCalFile`
.. categories::
......@@ -15,4 +15,36 @@ This algorithm will fail on instruments without RectangularDetectors.
Additionally, the banks should be named "bankXX" where XX is the bank
index. Other names will fail or create an invalid .DetCal file.
Example file::
# NEW CALIBRATION FILE FORMAT (in NeXus/SNS coordinates):
# Lengths are in centimeters.
# Base and up give directions of unit vectors for a local
# x,y coordinate system on the face of the detector.
#
#
# Sat Apr 05 13:47:05 EDT 2014
6 L1 T0_SHIFT
7 1803.2456 1.672
4 DETNUM NROWS NCOLS WIDTH HEIGHT DEPTH DETD CenterX CenterY CenterZ BaseX BaseY BaseZ UpX UpY UpZ
5 16 256 256 15.8190 15.9600 0.2000 46.23 -22.9051 -24.6398 -31.7036 0.35194 0.60487 -0.71434 -0.80273 0.58755 0.10202
5 17 256 256 15.8190 15.8004 0.2000 45.89 -36.9397 -24.4596 -11.9614 -0.13647 0.59956 -0.78861 -0.57552 0.59996 0.55572
5 18 256 256 15.8190 15.7432 0.2000 45.96 -36.9982 -24.4046 12.1779 -0.57028 0.60175 -0.55918 -0.13908 0.60016 0.78769
5 19 256 256 15.8190 15.8439 0.2000 46.18 -22.9210 -24.4484 31.7708 -0.79476 0.59661 -0.11139 0.35048 0.60100 0.71831
5 23 256 256 15.8190 15.9854 0.2000 43.43 33.9898 -11.9805 -24.2403 0.56320 0.68289 0.46526 -0.25303 0.67853 -0.68962
5 26 256 256 15.8190 15.7207 0.2000 42.59 -33.0834 -11.8416 -24.0655 0.25991 0.67612 -0.68942 -0.55962 0.68731 0.46307
5 27 256 256 15.8190 15.8852 0.2000 42.95 -41.2664 -11.9133 0.1131 -0.19398 0.67968 -0.70739 -0.19593 0.67972 0.70682
5 28 256 256 15.8190 15.8344 0.2000 42.88 -33.2716 -11.8225 24.3349 -0.59100 0.67121 -0.44744 0.26024 0.68366 0.68183
5 29 256 256 15.8190 15.7846 0.2000 43.07 -12.6857 -11.8127 39.4263 -0.72950 0.68246 -0.04558 0.60781 0.67738 0.41438
5 33 256 256 15.8190 15.9602 0.2000 40.38 38.4929 0.0224 -12.1887 0.19968 0.70793 0.67747 -0.23231 0.70589 -0.66915
5 36 256 256 15.8190 15.9188 0.2000 39.80 -23.3198 -0.0197 -32.2481 0.55965 0.70602 -0.43397 -0.55676 0.70819 0.43415
5 37 256 256 15.8190 15.7415 0.2000 39.68 -37.7483 -0.0333 -12.2191 0.21937 0.70678 -0.67256 -0.21816 0.70743 0.67227
5 38 256 256 15.8190 15.7490 0.2000 39.89 -37.9011 -0.0078 12.4269 -0.21892 0.70732 -0.67214 0.22111 0.70689 0.67187
5 39 256 256 15.8190 15.8073 0.2000 39.94 -23.3827 0.0471 32.3765 -0.57072 0.70572 -0.41981 0.56719 0.70849 0.41992
5 46 256 256 15.8190 15.8546 0.2000 42.65 -33.1415 11.8100 -24.1040 0.57102 0.68156 -0.45762 -0.26014 0.67893 0.68657
5 47 256 256 15.8190 15.7332 0.2000 42.72 -41.0597 11.8055 0.0941 0.22689 0.66947 -0.70735 0.19333 0.68087 0.70642
5 48 256 256 15.8190 15.8637 0.2000 42.97 -33.3467 11.8763 24.3520 -0.25790 0.68002 -0.68634 0.57475 0.67899 0.45677
5 49 256 256 15.8190 15.8240 0.2000 42.88 -12.6398 11.8383 39.2278 -0.60890 0.67804 -0.41171 0.73035 0.68174 0.04259
5 58 256 256 15.8190 15.9019 0.2000 46.09 -37.1034 24.4895 12.1518 0.14449 0.59693 -0.78918 0.58774 0.58984 0.55376
.. categories::
......@@ -20,6 +20,28 @@ other will be ignored.
Neutron scattering lengths and cross sections of the elements and their
isotopes have been taken from
`1 <http://www.ncnr.nist.gov/resources/n-lengths/list.html>`__.
`NIST <http://www.ncnr.nist.gov/resources/n-lengths/list.html>`__.
Chemical Composition with Examples
##################################
- ``H2 O``
- ``(H2)2 O``
- ``D2 O``
Enter a composition as a molecular formula of elements or isotopes.
For example, basic elements might be ``H``, ``Fe`` or ``Si``, etc.
A molecular formula of elements might be ``H4-N2-C3``, which
corresponds to a molecule with 4 Hydrogen atoms, 2 Nitrogen atoms and
3 Carbon atoms. Each element in a molecular formula is followed by
the number of the atoms for that element, specified **without a hyphen**,
because each element is separated from other elements using a hyphen.
The number of atoms can be integer or float, but must start with a
digit, e.g. 0.6 is fine but .6 is not. Isotopes may also be included
in a material composition, and can be specified alone (as in ``Li7``),
or in a molecular formula (as in ``(Li7)2-C-H4-N-Cl6``). Note, however,
that No Spaces or Hyphens are allowed in an isotope symbol specification.
Also Note that for isotopes specified in a molecular expression, the
isotope must be enclosed by parenthesis, except for two special cases,
``D`` and ``T``, which stand for ``H2`` and ``H3``, respectively.
.. categories::
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