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tim |
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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 "Dump2XYZ" |
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version "0.99" |
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# Options |
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gezelter |
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option "input" i "input dump file" string typestr="filename" yes |
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tim |
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option "output" o "output file name" string typestr="filename" no |
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option "frame" n "print every n frame" int default="1" no |
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option "water" w "skip the the waters" flag off |
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option "periodicBox" m "map to the periodic box" flag off |
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option "zconstraint" z "replace the atom types of zconstraint molecules" flag off |
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option "rigidbody" r "add a pseudo COM atom to rigidbody" flag off |
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option "watertype" t "replace the atom type of water model" flag on |
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gezelter |
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option "selection" s "general selection syntax" string typestr="selection script" no |
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option "originsele" - "select origin" string typestr="selection script" no |
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tim |
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option "refsele" - "select reference" string typestr="selection script" no |
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tim |
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option "repeatX" - "The number of images to repeat in the x direction" int default="0" no |
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option "repeatY" - "The number of images to repeat in the y direction" int default="0" no |
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option "repeatZ" - "The number of images to repeat in the z direction" int default="0" no |
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gezelter |
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option "basetype" b "Convert to base atom type" flag off |
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option "velocities" v "Print velocities in xyz file" flag off |
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option "forces" f "Print forces xyz file" flag off |
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option "vectors" u "Print vectors (dipoles, etc) in xyz file" flag off |
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option "charges" c "Print charges in xyz file" flag off |
