| 149 |
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const char *rnemdrt_help; /**< @brief shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ |
| 150 |
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const char *nitrile_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */ |
| 151 |
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const char *multipole_help; /**< @brief average multipole moments contained within cutoff spheres as a function of radius help description. */ |
| 152 |
+ |
const char *surfDiffusion_help; /**< @brief X, Y, and R (surface diffusion if Z exposed and bulk immobile) diffusion help description. */ |
| 153 |
|
|
| 154 |
|
unsigned int help_given ; /**< @brief Whether help was given. */ |
| 155 |
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unsigned int version_given ; /**< @brief Whether version was given. */ |
| 211 |
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unsigned int rnemdrt_given ; /**< @brief Whether rnemdrt was given. */ |
| 212 |
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unsigned int nitrile_given ; /**< @brief Whether nitrile was given. */ |
| 213 |
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unsigned int multipole_given ; /**< @brief Whether multipole was given. */ |
| 214 |
+ |
unsigned int surfDiffusion_given ; /**< @brief Whether surfDiffusion was given. */ |
| 215 |
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|
| 214 |
– |
char **inputs ; /**< @brief unamed options (options without names) */ |
| 215 |
– |
unsigned inputs_num ; /**< @brief unamed options number */ |
| 216 |
|
int staticProps_group_counter; /**< @brief Counter for group staticProps */ |
| 217 |
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} ; |
| 218 |
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