| 54 |
|
int order_arg; /**< @brief Lengendre Polynomial Order. */ |
| 55 |
|
char * order_orig; /**< @brief Lengendre Polynomial Order original value given at command line. */ |
| 56 |
|
const char *order_help; /**< @brief Lengendre Polynomial Order help description. */ |
| 57 |
+ |
int nzbins_arg; /**< @brief Number of Z bins (default='100'). */ |
| 58 |
+ |
char * nzbins_orig; /**< @brief Number of Z bins original value given at command line. */ |
| 59 |
+ |
const char *nzbins_help; /**< @brief Number of Z bins help description. */ |
| 60 |
|
char * memory_arg; /**< @brief Available memory (defaults to 2G) (default='2G'). */ |
| 61 |
|
char * memory_orig; /**< @brief Available memory (defaults to 2G) original value given at command line. */ |
| 62 |
|
const char *memory_help; /**< @brief Available memory (defaults to 2G) help description. */ |
| 65 |
|
const char *vcorr_help; /**< @brief velocity correlation function help description. */ |
| 66 |
|
const char *dcorr_help; /**< @brief dipole correlation function help description. */ |
| 67 |
|
const char *lcorr_help; /**< @brief Lengendre correlation function help description. */ |
| 68 |
+ |
const char *lcorrZ_help; /**< @brief Lengendre correlation function binned by Z help description. */ |
| 69 |
+ |
const char *cohZ_help; /**< @brief Lengendre correlation function for OH bond vectors binned by Z help description. */ |
| 70 |
|
const char *sdcorr_help; /**< @brief System dipole correlation function help description. */ |
| 71 |
|
const char *r_rcorr_help; /**< @brief Radial rmsd help description. */ |
| 72 |
|
const char *thetacorr_help; /**< @brief Angular rmsd help description. */ |
| 74 |
|
const char *helfandEcorr_help; /**< @brief Helfand moment for thermal conductvity help description. */ |
| 75 |
|
const char *momentum_help; /**< @brief Helfand momentum for viscosity help description. */ |
| 76 |
|
const char *stresscorr_help; /**< @brief Stress tensor correlation function help description. */ |
| 77 |
+ |
const char *bondcorr_help; /**< @brief Bond extension correlation function help description. */ |
| 78 |
+ |
const char *freqfluccorr_help; /**< @brief Frequency Fluctuation correlation function help description. */ |
| 79 |
|
|
| 80 |
|
unsigned int help_given ; /**< @brief Whether help was given. */ |
| 81 |
|
unsigned int version_given ; /**< @brief Whether version was given. */ |
| 84 |
|
unsigned int sele1_given ; /**< @brief Whether sele1 was given. */ |
| 85 |
|
unsigned int sele2_given ; /**< @brief Whether sele2 was given. */ |
| 86 |
|
unsigned int order_given ; /**< @brief Whether order was given. */ |
| 87 |
+ |
unsigned int nzbins_given ; /**< @brief Whether nzbins was given. */ |
| 88 |
|
unsigned int memory_given ; /**< @brief Whether memory was given. */ |
| 89 |
|
unsigned int selecorr_given ; /**< @brief Whether selecorr was given. */ |
| 90 |
|
unsigned int rcorr_given ; /**< @brief Whether rcorr was given. */ |
| 91 |
|
unsigned int vcorr_given ; /**< @brief Whether vcorr was given. */ |
| 92 |
|
unsigned int dcorr_given ; /**< @brief Whether dcorr was given. */ |
| 93 |
|
unsigned int lcorr_given ; /**< @brief Whether lcorr was given. */ |
| 94 |
+ |
unsigned int lcorrZ_given ; /**< @brief Whether lcorrZ was given. */ |
| 95 |
+ |
unsigned int cohZ_given ; /**< @brief Whether cohZ was given. */ |
| 96 |
|
unsigned int sdcorr_given ; /**< @brief Whether sdcorr was given. */ |
| 97 |
|
unsigned int r_rcorr_given ; /**< @brief Whether r_rcorr was given. */ |
| 98 |
|
unsigned int thetacorr_given ; /**< @brief Whether thetacorr was given. */ |
| 100 |
|
unsigned int helfandEcorr_given ; /**< @brief Whether helfandEcorr was given. */ |
| 101 |
|
unsigned int momentum_given ; /**< @brief Whether momentum was given. */ |
| 102 |
|
unsigned int stresscorr_given ; /**< @brief Whether stresscorr was given. */ |
| 103 |
+ |
unsigned int bondcorr_given ; /**< @brief Whether bondcorr was given. */ |
| 104 |
+ |
unsigned int freqfluccorr_given ; /**< @brief Whether freqfluccorr was given. */ |
| 105 |
|
|
| 106 |
|
char **inputs ; /**< @brief unamed options (options without names) */ |
| 107 |
|
unsigned inputs_num ; /**< @brief unamed options number */ |
