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# Input file for gengetopt --generates cmdline.c and cmdline.h |
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# for parsing command line arguments useing getopt and getoptlong. |
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# gengetopt is available from: |
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# http://www.gnu.org/software/gengetopt/gengetopt.html |
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package "nanoparticleBuilder" |
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version "1.0" |
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purpose "Builds spherical random or core-shell nanoparticles and outputs a xyz input file" |
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# Options |
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option "output" o "Output file name" string no |
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option "latticetype" - "Lattice type string. Valid types are fcc,hcp,bcc." string default="fcc" no |
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option "latticeCnst" - "Lattice spacing in Angstroms for cubic lattice." double yes |
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option "radius" - "Nanoparticle radius in Angstroms" double yes |
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option "ShellRadius" - "Radius from the center of the particle to start a new shell in multi-component core-shell particle. Specified for each component > 1 in md file." double no multiple |
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option "molFraction" - "(Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file." double no multiple |
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option "vacancyPCT" - "Percentage of vacancies to build" double no |
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option "vacancyRadius" - "Radius arround core-shell where vacancies should be located." double no multiple |
