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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 "simpleBuilder" |
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package "randomBuilder" |
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version "1.0" |
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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 and hcp-water." string default="fcc" no |
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option "output" o "Output file name" string yes |
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option "latticetype" - "Lattice type string. Valid types are fcc,hcp,bcc and hcp-water." string default="fcc" no |
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option "density" - "density (g/cm^3)" double yes |
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option "nx" - "number of unit cells in x" int yes |
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option "ny" - "number of unit cells in y" int yes |
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option "nz" - "number of unit cells in z" int yes |
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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 "a1" - "lattice spacing in Angstroms h - for cubic lattice, specify this parameter" double no |
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#option "a2" - "lattice spacing in Angstroms k" double no |
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#option "a3" - "lattice spacing in Angstroms l" double no |
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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 "a1" - "lattice spacing in Angstroms h - for cubic lattice, specify this parameter" double no |
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#option "a2" - "lattice spacing in Angstroms k" double no |
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#option "a3" - "lattice spacing in Angstroms l" double no |
