peakidentifier(1) PyMca X-Ray Fluorescence Toolkit peakidentifier(1)NAME
peakidentifier - Given a photon energy, list the possible elements.
SYNOPSIS
peakidentifier
DESCRIPTION
Given an energy and a threshold, list all the elements emitting X-rays in the range [energy-threshold, energy+threshold]. User can select
the lines to be considered: K, L1, L2, L3, M, ...
The program list the element, the IUPAC line name and the relative intensity of the line among the family of lines to which belong.
SEE ALSO
xraylib
ESRF March 2012 peakidentifier(1)
Check Out this Related Man Page
obenergy(1) User's Reference Manual obenergy(1)NAME
obenergy -- calculate the energy for a molecule
SYNOPSIS
obenergy [OPTIONS] filename
DESCRIPTION
The obenergy tool can be used to calculate the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.)
OPTIONS
If no filename is given, obenergy will give all options including the available forcefields.
-v Verbose: print out all individual energy interactions
-ff forcefield
Select the forcefield
EXAMPLES
View the possible options, including available forcefields:
obenergy
Calculate the energy for the molecule(s) in file test.mol2:
obenergy test.mol2
Calculate the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield:
obenergy -ff Ghemical test.mol2
Calculate the energy for the molecule(s) in file test.mol2 and print out all individual energy interactions:
obenergy -v test.mol2
SEE ALSO babel(1), obminimize(1), obrotamer(1).
The web pages for Open Babel can be found at: <http://openbabel.org/>
The web pages for Open Babel Molecular Mechanics can be found at: <http://openbabel.org/wiki/Molecular_mechanics>
AUTHORS
The obenergy program was contributed by Tim Vandermeersch.
Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth-
ers who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHT
Copyright (C) 2007 by Tim Vandermeersch.
This program 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 version 2 of the License.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL-
ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
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