| 1 |
kstocke1 |
1701 |
# Input file for gengetopt --generates cmdline.c and cmdline.h |
| 2 |
|
|
# for parsing command line arguments useing getopt and getoptlong. |
| 3 |
|
|
# gengetopt is available from: |
| 4 |
|
|
# http://www.gnu.org/software/gengetopt/gengetopt.html |
| 5 |
gezelter |
1864 |
# invoke with: |
| 6 |
|
|
# gengetopt < nanorodBuilder.ggo --file-name=nanorodBuilderCmd --unamed-opts |
| 7 |
|
|
|
| 8 |
kstocke1 |
1701 |
package "nanorodBuilder" |
| 9 |
|
|
version "1.0" |
| 10 |
gezelter |
1864 |
purpose "Builds pill-shaped, ellipsoidal, or pentagonal nanoparticles and outputs an OpenMD startup file" |
| 11 |
kstocke1 |
1701 |
|
| 12 |
|
|
# Options |
| 13 |
|
|
|
| 14 |
|
|
option "output" o "Output file name" string yes |
| 15 |
|
|
option "latticeConstant" - "Lattice spacing in Angstroms for cubic lattice." double yes |
| 16 |
|
|
option "radius" - "Nanorod radius in Angstroms" double yes |
| 17 |
|
|
option "length" - "Nanorod length in Angstroms" double yes |
| 18 |
gezelter |
1864 |
option "ellipsoid" e "Build an Ellipsoid instead of a rod." flag off |
| 19 |
kstocke1 |
1701 |
option "shellRadius" - "Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file." double no multiple |
| 20 |
|
|
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 |
| 21 |
|
|
option "vacancyPercent" - "Percentage of atoms to remove from within vacancy range" double no |
| 22 |
|
|
option "vacancyInnerRadius" - "Radius arround core-shell where vacancies should be located." double no |
| 23 |
gezelter |
1864 |
option "vacancyOuterRadius" - "Radius arround core-shell where vacancies should be located." double no |
