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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 an OpenMD startup file" |
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# Options |
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option "output" o "Output file name" string yes |
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option "latticeConstant" - "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 containing within it only molecules of a specific component. Specified for each component > 1 in the template file." double no multiple |
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option "molFraction" - "Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file." double no multiple |
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option "vacancyPercent" - "Percentage of atoms to remove from within vacancy range" double no |
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option "vacancyInnerRadius" - "Radius arround core-shell where vacancies should be located." double no |
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option "vacancyOuterRadius" - "Radius arround core-shell where vacancies should be located." double no |
