| 1 |
chuckv |
2738 |
# 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 "simpleBuilder" |
| 6 |
|
|
version "1.0" |
| 7 |
|
|
|
| 8 |
|
|
# Options |
| 9 |
|
|
|
| 10 |
|
|
option "output" o "Output file name" string no |
| 11 |
|
|
option "latticetype" - "Lattice type string. Valid types are fcc,hcp,bcc and hcp-water." string default="fcc" no |
| 12 |
|
|
option "density" - "density (g/cm^3)" double yes |
| 13 |
|
|
option "nx" - "number of unit cells in x" int yes |
| 14 |
|
|
option "ny" - "number of unit cells in y" int yes |
| 15 |
|
|
option "nz" - "number of unit cells in z" int yes |
| 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 "a1" - "lattice spacing in Angstroms h - for cubic lattice, specify this parameter" double no |
| 18 |
|
|
#option "a2" - "lattice spacing in Angstroms k" double no |
| 19 |
|
|
#option "a3" - "lattice spacing in Angstroms l" double no |
