--- trunk/src/applications/dynamicProps/DynamicPropsCmd.h 2011/08/26 17:55:44 1615 +++ trunk/src/applications/dynamicProps/DynamicPropsCmd.h 2014/10/16 19:13:51 2024 @@ -54,13 +54,21 @@ struct gengetopt_args_info int order_arg; /**< @brief Lengendre Polynomial Order. */ char * order_orig; /**< @brief Lengendre Polynomial Order original value given at command line. */ const char *order_help; /**< @brief Lengendre Polynomial Order help description. */ + int nzbins_arg; /**< @brief Number of Z bins (default='100'). */ + char * nzbins_orig; /**< @brief Number of Z bins original value given at command line. */ + const char *nzbins_help; /**< @brief Number of Z bins help description. */ char * memory_arg; /**< @brief Available memory (defaults to 2G) (default='2G'). */ char * memory_orig; /**< @brief Available memory (defaults to 2G) original value given at command line. */ const char *memory_help; /**< @brief Available memory (defaults to 2G) help description. */ + const char *selecorr_help; /**< @brief selection correlation function help description. */ const char *rcorr_help; /**< @brief rmsd help description. */ const char *vcorr_help; /**< @brief velocity correlation function help description. */ + const char *vcorrZ_help; /**< @brief velocity correlation function along z-axis help description. */ + const char *vcorrR_help; /**< @brief velocity correlation function projected radially help description. */ const char *dcorr_help; /**< @brief dipole correlation function help description. */ const char *lcorr_help; /**< @brief Lengendre correlation function help description. */ + const char *lcorrZ_help; /**< @brief Lengendre correlation function binned by Z help description. */ + const char *cohZ_help; /**< @brief Lengendre correlation function for OH bond vectors binned by Z help description. */ const char *sdcorr_help; /**< @brief System dipole correlation function help description. */ const char *r_rcorr_help; /**< @brief Radial rmsd help description. */ const char *thetacorr_help; /**< @brief Angular rmsd help description. */ @@ -68,6 +76,8 @@ struct gengetopt_args_info const char *helfandEcorr_help; /**< @brief Helfand moment for thermal conductvity help description. */ const char *momentum_help; /**< @brief Helfand momentum for viscosity help description. */ const char *stresscorr_help; /**< @brief Stress tensor correlation function help description. */ + const char *bondcorr_help; /**< @brief Bond extension correlation function help description. */ + const char *freqfluccorr_help; /**< @brief Frequency Fluctuation correlation function help description. */ unsigned int help_given ; /**< @brief Whether help was given. */ unsigned int version_given ; /**< @brief Whether version was given. */ @@ -76,11 +86,17 @@ struct gengetopt_args_info unsigned int sele1_given ; /**< @brief Whether sele1 was given. */ unsigned int sele2_given ; /**< @brief Whether sele2 was given. */ unsigned int order_given ; /**< @brief Whether order was given. */ + unsigned int nzbins_given ; /**< @brief Whether nzbins was given. */ unsigned int memory_given ; /**< @brief Whether memory was given. */ + unsigned int selecorr_given ; /**< @brief Whether selecorr was given. */ unsigned int rcorr_given ; /**< @brief Whether rcorr was given. */ unsigned int vcorr_given ; /**< @brief Whether vcorr was given. */ + unsigned int vcorrZ_given ; /**< @brief Whether vcorrZ was given. */ + unsigned int vcorrR_given ; /**< @brief Whether vcorrR was given. */ unsigned int dcorr_given ; /**< @brief Whether dcorr was given. */ unsigned int lcorr_given ; /**< @brief Whether lcorr was given. */ + unsigned int lcorrZ_given ; /**< @brief Whether lcorrZ was given. */ + unsigned int cohZ_given ; /**< @brief Whether cohZ was given. */ unsigned int sdcorr_given ; /**< @brief Whether sdcorr was given. */ unsigned int r_rcorr_given ; /**< @brief Whether r_rcorr was given. */ unsigned int thetacorr_given ; /**< @brief Whether thetacorr was given. */ @@ -88,6 +104,8 @@ struct gengetopt_args_info unsigned int helfandEcorr_given ; /**< @brief Whether helfandEcorr was given. */ unsigned int momentum_given ; /**< @brief Whether momentum was given. */ unsigned int stresscorr_given ; /**< @brief Whether stresscorr was given. */ + unsigned int bondcorr_given ; /**< @brief Whether bondcorr was given. */ + unsigned int freqfluccorr_given ; /**< @brief Whether freqfluccorr was given. */ char **inputs ; /**< @brief unamed options (options without names) */ unsigned inputs_num ; /**< @brief unamed options number */