--- trunk/src/applications/staticProps/StaticPropsCmd.h 2006/05/12 21:34:43 955 +++ trunk/src/applications/staticProps/StaticPropsCmd.h 2006/09/19 21:14:11 1039 @@ -32,14 +32,18 @@ struct gengetopt_args_info char * step_orig; /* process every n frame original value given at command line. */ int nrbins_arg; /* number of bins for distance (default='100'). */ char * nrbins_orig; /* number of bins for distance original value given at command line. */ - int nbins_x_arg; /* number of bins in x axis. */ + int nbins_x_arg; /* number of bins in x axis (default='100'). */ char * nbins_x_orig; /* number of bins in x axis original value given at command line. */ - int nbins_y_arg; /* number of bins in y axis. */ + int nbins_y_arg; /* number of bins in y axis (default='100'). */ char * nbins_y_orig; /* number of bins in y axis original value given at command line. */ int nanglebins_arg; /* number of bins for cos(angle) (default='50'). */ char * nanglebins_orig; /* number of bins for cos(angle) original value given at command line. */ double length_arg; /* maximum length (Defaults to 1/2 smallest length of first frame). */ char * length_orig; /* maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ + int LegendreL_arg; /* Order of Legendre Polynomial (used for Bond Order calculations). */ + char * LegendreL_orig; /* Order of Legendre Polynomial (used for Bond Order calculations) original value given at command line. */ + double rcut_arg; /* cutoff radius (rcut). */ + char * rcut_orig; /* cutoff radius (rcut) original value given at command line. */ double zoffset_arg; /* Where to set the zero for the slab_density calculation (default='0'). */ char * zoffset_orig; /* Where to set the zero for the slab_density calculation original value given at command line. */ char * sele1_arg; /* select the first stuntdouble set. */ @@ -52,8 +56,8 @@ struct gengetopt_args_info char * refsele_orig; /* select reference (use and only use with --gxyz) original value given at command line. */ char * molname_arg; /* molecule name. */ char * molname_orig; /* molecule name original value given at command line. */ - int begin_arg; /* begin interanl index. */ - char * begin_orig; /* begin interanl index original value given at command line. */ + int begin_arg; /* begin internal index. */ + char * begin_orig; /* begin internal index original value given at command line. */ int end_arg; /* end internal index. */ char * end_orig; /* end internal index original value given at command line. */ @@ -62,11 +66,13 @@ struct gengetopt_args_info int input_given ; /* Whether input was given. */ int output_given ; /* Whether output was given. */ int step_given ; /* Whether step was given. */ - int nbins_x_given; /* Whether nbins_x was given */ - int nbins_y_given; /* Whether nbins_y was given */ int nrbins_given ; /* Whether nrbins was given. */ + int nbins_x_given ; /* Whether nbins_x was given. */ + int nbins_y_given ; /* Whether nbins_y was given. */ int nanglebins_given ; /* Whether nanglebins was given. */ int length_given ; /* Whether length was given. */ + int LegendreL_given ; /* Whether LegendreL was given. */ + int rcut_given ; /* Whether rcut was given. */ int zoffset_given ; /* Whether zoffset was given. */ int sele1_given ; /* Whether sele1 was given. */ int sele2_given ; /* Whether sele2 was given. */ @@ -75,16 +81,18 @@ struct gengetopt_args_info int molname_given ; /* Whether molname was given. */ int begin_given ; /* Whether begin was given. */ int end_given ; /* Whether end was given. */ + int bo_given ; /* Whether bo was given. */ int gofr_given ; /* Whether gofr was given. */ int r_theta_given ; /* Whether r_theta was given. */ int r_omega_given ; /* Whether r_omega was given. */ int theta_omega_given ; /* Whether theta_omega was given. */ int gxyz_given ; /* Whether gxyz was given. */ int p2_given ; /* Whether p2 was given. */ + int rp2_given ; /* Whether rp2 was given. */ int scd_given ; /* Whether scd was given. */ int density_given ; /* Whether density was given. */ int slab_density_given ; /* Whether slab_density was given. */ - int hxy_given; /*Whether hxy was given. */ + int hxy_given ; /* Whether hxy was given. */ int staticProps_group_counter; /* counter for group staticProps */ } ;