******************************************* SPECTROPHORE(TM) CALCULATOR: OBSPECTROPHORE ******************************************* ERROR: Input file specification is required (option -i).

******************************************* SPECTROPHORE(TM) CALCULATOR: OBSPECTROPHORE ******************************************* DISCLAIMER: Copyright (C) 2005-2010 by Silicos NV This program and file are part of the Open Babel project. For more information, see <http://openbabel.org/> 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. The algorithm in this software has been covered by patent WO2009146735. However, Silicos NV and the inventors of the above mentioned patent assure that no patent infringment claims will be issued against individuals or institutions that use this software under the GNU General Public License. This program 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. USAGE: obspectrophore [parameters] PARAMETERS: -i [required]: input file -n [optional]: normalization -a [optional]: accuracy -s [optional]: stereo treatment -r [optional]: resolution -u [optional]: implementation details -h [optional]: help PARAMETER DETAILS: -i : Specifies the molecular input file from which Spectrophores(TM) are to be calculated. The filetype is automatically detected from the file extension. -n : Specifies the kind of normalization that should be performed. Valid values are (without quotes): No (default) ZeroMean UnitStd ZeroMeanAndUnitStd -a : Specifies the required accuracy expressed as the angular stepsize. Only the following discrete values are allowed: 1, 2, 5, 10, 15, 20 (default), 30, 36, 45, 60 -s : Specifies the kind of cages that should be used in terms of the underlying pointgroup: P1 or P-1. Valid values are (without quotes): No (default) Unique Mirror All -r : Specifies the required resolution expressed as a real positive number. The default value is 3.0 Angstrom. Negative values or a value equal to 0 generate an error message -u : Displays implementation details. -h : Displays this help file.