| 1 |
chuckv |
2352 |
# 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 |
|
|
package "nanoparticleBuilder" |
| 6 |
|
|
version "1.0" |
| 7 |
|
|
purpose "Builds spherical random or core-shell nanoparticles and outputs a xyz input file" |
| 8 |
|
|
|
| 9 |
|
|
# Options |
| 10 |
|
|
|
| 11 |
|
|
option "output" o "Output file name" string no |
| 12 |
|
|
option "latticetype" - "Lattice type string. Valid types are fcc,hcp,bcc." string default="fcc" no |
| 13 |
|
|
option "latticeCnst" - "Lattice spacing in Angstroms for cubic lattice." double yes |
| 14 |
|
|
option "radius" - "Nanoparticle radius in Angstroms" double yes |
| 15 |
|
|
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 |
| 16 |
|
|
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 |
| 17 |
|
|
option "vacancyPCT" - "Percentage of vacancies to build" double no |
| 18 |
|
|
option "vacancyRadius" - "Radius arround core-shell where vacancies should be located." double no multiple |
