| 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. */ |
| 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 */ |
