| 112 |
|
char * radius_orig; /**< @brief nanoparticle radius original value given at command line. */ |
| 113 |
|
const char *radius_help; /**< @brief nanoparticle radius help description. */ |
| 114 |
|
const char *bo_help; /**< @brief bond order parameter (--rcut must be specified) help description. */ |
| 115 |
< |
const char *bor_help; /**< @brief bond order parameter as a function of radius (--rcut must be specified) help description. */ |
| 115 |
> |
const char *ior_help; /**< @brief icosahedral bond order parameter as a function of radius (--rcut must be specified) help description. */ |
| 116 |
> |
const char *for_help; /**< @brief FCC bond order parameter as a function of radius (--rcut must be specified) help description. */ |
| 117 |
|
const char *bad_help; /**< @brief N(theta) bond angle density within (--rcut must be specified) help description. */ |
| 118 |
|
const char *count_help; /**< @brief count of molecules matching selection criteria (and associated statistics) help description. */ |
| 119 |
|
const char *gofr_help; /**< @brief g(r) help description. */ |
| 140 |
|
const char *rnemdz_help; /**< @brief slab-resolved RNEMD statistics (temperature, density, velocity) help description. */ |
| 141 |
|
const char *rnemdr_help; /**< @brief shell-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ |
| 142 |
|
const char *rnemdrt_help; /**< @brief shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ |
| 143 |
+ |
const char *nitrile_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */ |
| 144 |
+ |
const char *multipole_help; /**< @brief average multipole moment contained within a cutoff sphere help description. */ |
| 145 |
|
|
| 146 |
|
unsigned int help_given ; /**< @brief Whether help was given. */ |
| 147 |
|
unsigned int version_given ; /**< @brief Whether version was given. */ |
| 170 |
|
unsigned int end_given ; /**< @brief Whether end was given. */ |
| 171 |
|
unsigned int radius_given ; /**< @brief Whether radius was given. */ |
| 172 |
|
unsigned int bo_given ; /**< @brief Whether bo was given. */ |
| 173 |
< |
unsigned int bor_given ; /**< @brief Whether bor was given. */ |
| 173 |
> |
unsigned int ior_given ; /**< @brief Whether ior was given. */ |
| 174 |
> |
unsigned int for_given ; /**< @brief Whether for was given. */ |
| 175 |
|
unsigned int bad_given ; /**< @brief Whether bad was given. */ |
| 176 |
|
unsigned int count_given ; /**< @brief Whether count was given. */ |
| 177 |
|
unsigned int gofr_given ; /**< @brief Whether gofr was given. */ |
| 198 |
|
unsigned int rnemdz_given ; /**< @brief Whether rnemdz was given. */ |
| 199 |
|
unsigned int rnemdr_given ; /**< @brief Whether rnemdr was given. */ |
| 200 |
|
unsigned int rnemdrt_given ; /**< @brief Whether rnemdrt was given. */ |
| 201 |
+ |
unsigned int nitrile_given ; /**< @brief Whether nitrile was given. */ |
| 202 |
+ |
unsigned int multipole_given ; /**< @brief Whether multipole was given. */ |
| 203 |
|
|
| 204 |
|
char **inputs ; /**< @brief unamed options (options without names) */ |
| 205 |
|
unsigned inputs_num ; /**< @brief unamed options number */ |
