--- trunk/src/applications/staticProps/StaticPropsCmd.h 2012/08/22 02:28:28 1782 +++ trunk/src/applications/staticProps/StaticPropsCmd.h 2014/04/05 20:56:01 1979 @@ -93,6 +93,9 @@ struct gengetopt_args_info char * comsele_arg; /**< @brief select stunt doubles for center-of-mass reference point. */ char * comsele_orig; /**< @brief select stunt doubles for center-of-mass reference point original value given at command line. */ const char *comsele_help; /**< @brief select stunt doubles for center-of-mass reference point help description. */ + int seleoffset_arg; /**< @brief global index offset for a second object (used to define a vector between sites in molecule). */ + char * seleoffset_orig; /**< @brief global index offset for a second object (used to define a vector between sites in molecule) original value given at command line. */ + const char *seleoffset_help; /**< @brief global index offset for a second object (used to define a vector between sites in molecule) help description. */ char * molname_arg; /**< @brief molecule name. */ char * molname_orig; /**< @brief molecule name original value given at command line. */ const char *molname_help; /**< @brief molecule name help description. */ @@ -122,14 +125,17 @@ struct gengetopt_args_info const char *scd_help; /**< @brief scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified) help description. */ const char *density_help; /**< @brief density plot help description. */ const char *slab_density_help; /**< @brief slab density help description. */ - const char *p_angle_help; /**< @brief p(cos(theta)) help description. */ + const char *p_angle_help; /**< @brief p(cos(theta)) (--sele1 must be specified, --sele2 is optional) help description. */ const char *hxy_help; /**< @brief hxy help description. */ const char *rho_r_help; /**< @brief rho of R help description. */ const char *angle_r_help; /**< @brief angle of R help description. */ const char *hullvol_help; /**< @brief hull volume of nanoparticle help description. */ const char *rodlength_help; /**< @brief length of nanorod help description. */ - const char *tet_param_help; /**< @brief tetrahedrality order parameter help description. */ - const char *tet_param_z_help; /**< @brief tetrahedrality order parameter by zbin(--sele1 must be specified) help description. */ + const char *tet_param_help; /**< @brief tetrahedrality order parameter (Qk) help description. */ + const char *tet_param_z_help; /**< @brief spatially-resolved tetrahedrality order parameter Qk(z) help description. */ + const char *rnemdz_help; /**< @brief slab-resolved RNEMD statistics (temperature, density, velocity) help description. */ + const char *rnemdr_help; /**< @brief shell-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ + const char *rnemdrt_help; /**< @brief shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ unsigned int help_given ; /**< @brief Whether help was given. */ unsigned int version_given ; /**< @brief Whether version was given. */ @@ -151,6 +157,7 @@ struct gengetopt_args_info unsigned int sele3_given ; /**< @brief Whether sele3 was given. */ unsigned int refsele_given ; /**< @brief Whether refsele was given. */ unsigned int comsele_given ; /**< @brief Whether comsele was given. */ + unsigned int seleoffset_given ; /**< @brief Whether seleoffset was given. */ unsigned int molname_given ; /**< @brief Whether molname was given. */ unsigned int begin_given ; /**< @brief Whether begin was given. */ unsigned int end_given ; /**< @brief Whether end was given. */ @@ -180,6 +187,9 @@ struct gengetopt_args_info unsigned int rodlength_given ; /**< @brief Whether rodlength was given. */ unsigned int tet_param_given ; /**< @brief Whether tet_param was given. */ unsigned int tet_param_z_given ; /**< @brief Whether tet_param_z was given. */ + unsigned int rnemdz_given ; /**< @brief Whether rnemdz was given. */ + unsigned int rnemdr_given ; /**< @brief Whether rnemdr was given. */ + unsigned int rnemdrt_given ; /**< @brief Whether rnemdrt was given. */ char **inputs ; /**< @brief unamed options (options without names) */ unsigned inputs_num ; /**< @brief unamed options number */