8#ifndef STATICPROPSCMD_H
9#define STATICPROPSCMD_H
22#ifndef CMDLINE_PARSER_PACKAGE
24#define CMDLINE_PARSER_PACKAGE "StaticProps"
27#ifndef CMDLINE_PARSER_PACKAGE_NAME
29#define CMDLINE_PARSER_PACKAGE_NAME "StaticProps"
32#ifndef CMDLINE_PARSER_VERSION
34#define CMDLINE_PARSER_VERSION ""
37enum enum_privilegedAxis { privilegedAxis__NULL = -1, privilegedAxis_arg_x = 0, privilegedAxis_arg_y, privilegedAxis_arg_z };
38enum enum_privilegedAxis2 { privilegedAxis2__NULL = -1, privilegedAxis2_arg_x = 0, privilegedAxis2_arg_y, privilegedAxis2_arg_z };
39enum enum_momentum { momentum__NULL = -1, momentum_arg_P = 0, momentum_arg_J };
40enum enum_component { component__NULL = -1, component_arg_x = 0, component_arg_y, component_arg_z };
403 int override,
int initialize,
int check_required);
480 const char *prog_name);
int cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
Save the contents of the option struct into an already open FILE stream.
int cmdline_parser(int argc, char **argv, struct gengetopt_args_info *args_info)
The command line parser.
const char * cmdline_parser_momentum_values[]
Possible values for momentum.
const char * cmdline_parser_privilegedAxis2_values[]
Possible values for privilegedAxis2.
int cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
Save the contents of the option struct into a (text) file.
const char * gengetopt_args_info_purpose
the purpose string of the program
const char * gengetopt_args_info_help[]
all the lines making the help output
int cmdline_parser2(int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
The command line parser (version with additional parameters - deprecated)
int cmdline_parser_required(struct gengetopt_args_info *args_info, const char *prog_name)
Checks that all the required options were specified.
void cmdline_parser_print_version(void)
Print the version.
struct cmdline_parser_params * cmdline_parser_params_create(void)
Allocates dynamically a cmdline_parser_params structure and initializes all its fields to their defau...
const char * gengetopt_args_info_usage
the usage string of the program
const char * cmdline_parser_component_values[]
Possible values for component.
const char * cmdline_parser_privilegedAxis_values[]
Possible values for privilegedAxis.
int cmdline_parser_ext(int argc, char **argv, struct gengetopt_args_info *args_info, struct cmdline_parser_params *params)
The command line parser (version with additional parameters)
void cmdline_parser_init(struct gengetopt_args_info *args_info)
Initializes the passed gengetopt_args_info structure's fields (also set default values for options th...
const char * gengetopt_args_info_description
the description string of the program
void cmdline_parser_print_help(void)
Print the help.
void cmdline_parser_free(struct gengetopt_args_info *args_info)
Deallocates the string fields of the gengetopt_args_info structure (but does not deallocate the struc...
void cmdline_parser_params_init(struct cmdline_parser_params *params)
Initializes all the fields a cmdline_parser_params structure to their default values.
The additional parameters to pass to parser functions.
int print_errors
whether getopt_long should print an error message for a bad option (default 1)
int check_required
whether to check that all required options were provided (default 1)
int check_ambiguity
whether to check for options already specified in the option structure gengetopt_args_info (default 0...
int initialize
whether to initialize the option structure gengetopt_args_info (default 1)
Where the command line options are stored.
unsigned int zoffset_given
Whether zoffset was given.
char * seleoffset_orig
global index offset for a second object (used to define a vector between sites in molecule) original ...
unsigned int nanglebins_given
Whether nanglebins was given.
unsigned int momentum_given
Whether momentum was given.
int end_arg
end internal index.
char * voxelSize_orig
voxel size (angstroms) original value given at command line.
const char * tet_param_z_help
spatially-resolved tetrahedrality order parameter Qk(z) help description.
unsigned int seleoffset2_given
Whether seleoffset2 was given.
char * sele2_arg
select second stuntdouble set (if sele2 is not set, use script from sele1).
const char * r_omega_help
g(r, cos(omega)) help description.
char * nbins_orig
Number of bins original value given at command line.
unsigned int pipe_density_given
Whether pipe_density was given.
const char * p2z_help
p2 order parameter using z (or privilegedAxis) as director axis help description.
unsigned int surfDiffusion_given
Whether surfDiffusion was given.
const char * gxyz_help
g(x, y, z) help description.
const char * nbins_x_help
number of bins in x axis help description.
unsigned int tet_param_r_given
Whether tet_param_r was given.
char * dipoleX_orig
X-component of the dipole with respect to body frame original value given at command line.
unsigned int output_given
Whether output was given.
double gaussWidth_arg
Gaussian width (angstroms).
unsigned int multipole_given
Whether multipole was given.
int nanglebins_arg
number of bins for cos(angle) (default='50').
const char * tet_param_dens_help
computes density of the tetrahedrality order parameter Qk help description.
const char * scd_help
scd order parameter (either –sele1, –sele2, –sele3 are specified or –molname, –begin,...
unsigned int privilegedAxis_given
Whether privilegedAxis was given.
unsigned int OHcut_given
Whether OHcut was given.
char * molname_orig
molecule name original value given at command line.
unsigned int density_given
Whether density was given.
const char * velocityZ_help
computes an average two-dimensional velocity map help description.
const char * theta_omega_help
g(cos(theta), cos(omega)) help description.
const char * rcut_help
cutoff radius (angstroms) help description.
unsigned int comsele_given
Whether comsele was given.
unsigned int for_given
Whether for was given.
unsigned int thetacut_given
Whether thetacut was given.
const char * radius_help
Nanoparticle radius in Angstroms help description.
const char * hullvol_help
hull volume of nanoparticle help description.
const char * rnemdr_help
shell-resolved RNEMD statistics (temperature, density, angular velocity) help description.
char * atom_name_arg
name of atom for with average charge to be generated.
unsigned int scd_given
Whether scd was given.
char * output_orig
output file name original value given at command line.
const char * p2r_help
p2 order parameter using r as director axis help description.
const char * output_help
output file name help description.
const char * nbins_help
Number of bins help description.
const char * massdensityz_help
computes the mass density of the selection along selected axis help description.
unsigned int step_given
Whether step was given.
unsigned int rho_r_given
Whether rho_r was given.
unsigned int hullvol_given
Whether hullvol was given.
unsigned int net_charge_given
Whether net_charge was given.
const char * slab_density_help
slab density, rho(z) help description.
const char * dipoleZ_help
Z-component of the dipole with respect to body frame help description.
const char * numberr_help
computes the number density as a function of the radius and selected molecule help description.
const char * twodgofr_help
2D g(r) (Slab width –dz must be specified) help description.
unsigned int end_given
Whether end was given.
char * binWidth_orig
width of radial bins in angstroms original value given at command line.
unsigned int ior_given
Whether ior was given.
unsigned int sele3_given
Whether sele3 was given.
double dipoleZ_arg
Z-component of the dipole with respect to body frame (default='-1.0').
const char * p_angle_help
p(cos(theta)) (–sele1 must be specified, –sele2 is optional) help description.
double binWidth_arg
width of radial bins in angstroms (default='1.0').
unsigned int tet_hb_given
Whether tet_hb was given.
unsigned int chargez_given
Whether chargez was given.
const char * kirkwood_buff_help
Kirkwood-Buff integrals (–sele1 and –sele2 must both be specified) help description.
unsigned int velocityZ_given
Whether velocityZ was given.
const char * sele1_help
select first stuntdouble set help description.
char * molname_arg
molecule name.
char * comsele_arg
select stunt doubles for center-of-mass reference point.
unsigned int voxelSize_given
Whether voxelSize was given.
unsigned int kirkwood_given
Whether kirkwood was given.
unsigned int gofr_given
Whether gofr was given.
unsigned int r_theta_omega_given
Whether r_theta_omega was given.
unsigned int potDiff_given
Whether potDiff was given.
const char * seleoffset_help
global index offset for a second object (used to define a vector between sites in molecule) help desc...
const char * rho_r_help
rho(R) help description.
const char * charger_help
computes the charge density as a function of the radius and selected atom help description.
unsigned int massdensityz_given
Whether massdensityz was given.
unsigned int binWidth_given
Whether binWidth was given.
unsigned int molname_given
Whether molname was given.
int nbins_x_arg
number of bins in x axis (default='100').
char * dipoleY_orig
Y-component of the dipole with respect to body frame original value given at command line.
const char * gaussWidth_help
Gaussian width (angstroms) help description.
char * sele3_orig
select third stuntdouble set original value given at command line.
const char * OHcut_help
Oxygen-Hydrogen cutoff radius (angstroms) help description.
const char * sele2_help
select second stuntdouble set (if sele2 is not set, use script from sele1) help description.
unsigned int tet_param_z_given
Whether tet_param_z was given.
const char * current_density_help
computes the current density for the selected atom help description.
char * zlength_orig
maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line.
unsigned int gxyz_given
Whether gxyz was given.
unsigned inputs_num
unamed options number
unsigned int bo_given
Whether bo was given.
unsigned int kirkwoodQ_given
Whether kirkwoodQ was given.
unsigned int begin_given
Whether begin was given.
const char * bo_help
bond order parameter (–rcut must be specified) help description.
char * privilegedAxis_orig
which axis is special for spatial analysis (default = z axis) original value given at command line.
unsigned int OOcut_given
Whether OOcut was given.
unsigned int p2z_given
Whether p2z was given.
const char * gcn_help
Generalized Coordinate Number help description.
unsigned int gen_xyz_given
Whether gen_xyz was given.
unsigned int nbins_y_given
Whether nbins_y was given.
char * gaussWidth_orig
Gaussian width (angstroms) original value given at command line.
const char * voxelSize_help
voxel size (angstroms) help description.
double dipoleY_arg
Y-component of the dipole with respect to body frame (default='0.0').
const char * rp2_help
rp2 order parameter (–sele1 and –sele2 must be specified) help description.
const char * mcount_help
count of molecules matching selection criteria (and associated statistics) help description.
const char * comsele_help
select stunt doubles for center-of-mass reference point help description.
int begin_arg
begin internal index.
unsigned int charge_density_z_given
Whether charge_density_z was given.
unsigned int cn_given
Whether cn was given.
const char * zoffset_help
Where to set the zero for the slab_density calculation help description.
unsigned int tet_param_given
Whether tet_param was given.
unsigned int component_given
Whether component was given.
const char * hbondz_help
Hydrogen Bonding density binned by z (rcut and thetacut must be specified) help description.
const char * ior_help
icosahedral bond order parameter as a function of radius (–rcut must be specified) help description.
unsigned int dipole_orientation_given
Whether dipole_orientation was given.
unsigned int hbond_given
Whether hbond was given.
const char * rnemdz_help
slab-resolved RNEMD statistics (temperature, density, velocity) help description.
const char * privilegedAxis2_help
which axis is special for spatial analysis (default = x axis) help description.
int nbins_y_arg
number of bins in y axis (default='100').
const char * gofz_help
g(z) help description.
unsigned int hbondr_given
Whether hbondr was given.
const char * thetacut_help
HOO cutoff angle (degrees) help description.
unsigned int refsele_given
Whether refsele was given.
const char * seleoffset2_help
global index offset for a third object (used to define a vector between sites in molecule) help descr...
unsigned int bad_given
Whether bad was given.
const char * hbondr_help
Hydrogen Bonding density binned by r (rcut and thetacut must be specified) help description.
unsigned int hbondrvol_given
Whether hbondrvol was given.
unsigned int charger_given
Whether charger was given.
unsigned int p2_given
Whether p2 was given.
char * OOcut_orig
Oxygen-Oxygen cutoff radius (angstroms) original value given at command line.
unsigned int gaussWidth_given
Whether gaussWidth was given.
double length_arg
maximum length (default='100').
const char * begin_help
begin internal index help description.
const char * help_help
Print help and exit help description.
unsigned int rnemdr_given
Whether rnemdr was given.
char * sele3_arg
select third stuntdouble set.
const char * rnemdrt_help
shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description.
unsigned int dipoleX_given
Whether dipoleX was given.
char * output_arg
output file name.
unsigned int eam_density_given
Whether eam_density was given.
unsigned int velocityfield_given
Whether velocityfield was given.
double zoffset_arg
Where to set the zero for the slab_density calculation (default='0').
unsigned int tet_param_dens_given
Whether tet_param_dens was given.
char ** inputs
unamed options (options without names)
const char * v_radius_help
VanderWaals radiius for fictious atoms used in model eg.
int staticProps_group_counter
Counter for group staticProps.
const char * atom_name_help
name of atom for with average charge to be generated help description.
unsigned int r_z_given
Whether r_z was given.
unsigned int v_radius_given
Whether v_radius was given.
char * nanglebins_orig
number of bins for cos(angle) original value given at command line.
const char * trans_param_z_help
spatially-resolved translational order parameter t(z) help description.
char * input_arg
input dump file.
char * nbins_z_orig
number of bins in z axis original value given at command line.
unsigned int hbondz_given
Whether hbondz was given.
int nbins_z_arg
number of bins in z axis (default='100').
char * nbins_x_orig
number of bins in x axis original value given at command line.
double thetacut_arg
HOO cutoff angle (degrees) (default='30').
unsigned int dipoleZ_given
Whether dipoleZ was given.
char * thetacut_orig
HOO cutoff angle (degrees) original value given at command line.
const char * dipole_orientation_help
spatially-resolved dipole order parameter S(z), S = (3 Cos^2\theta - 1)/2 help description.
const char * for_help
FCC bond order parameter as a function of radius (–rcut must be specified) help description.
const char * nanglebins_help
number of bins for cos(angle) help description.
unsigned int sele1_given
Whether sele1 was given.
const char * chargez_help
computes the charge distribution along selected axis and selected atom help description.
unsigned int gcn_given
Whether gcn was given.
unsigned int length_given
Whether length was given.
const char * momentum_help
Type of momentum whose distribtution is required (default = Liner Momentum) help description.
int seleoffset_arg
global index offset for a second object (used to define a vector between sites in molecule).
const char * hbondzvol_help
Hydrogen Bonding density binned by z and normalized by bin volume (rcut and thetacut must be specifie...
unsigned int countz_given
Whether countz was given.
unsigned int rnemdrt_given
Whether rnemdrt was given.
char * momentum_orig
Type of momentum whose distribtution is required (default = Liner Momentum) original value given at c...
unsigned int current_density_given
Whether current_density was given.
double rcut_arg
cutoff radius (angstroms).
unsigned int slab_density_given
Whether slab_density was given.
const char * densityfield_help
computes an average density field help description.
int gen_xyz_flag
generates xyz file (default=off).
unsigned int kirkwood_buff_given
Whether kirkwood_buff was given.
unsigned int p_angle_given
Whether p_angle was given.
unsigned int trans_param_z_given
Whether trans_param_z was given.
unsigned int densityfield_given
Whether densityfield was given.
const char * privilegedAxis_help
which axis is special for spatial analysis (default = z axis) help description.
char * sele2_orig
select second stuntdouble set (if sele2 is not set, use script from sele1) original value given at co...
const char * scn_help
Secondary Coordination Number Distribution help description.
const char * tet_hb_help
hydrogen bond statistics binned by tetrahedrality of donor and acceptor molecules help description.
enum enum_momentum momentum_arg
Type of momentum whose distribtution is required (default = Liner Momentum) (default='P').
const char * momentum_distribution_help
computes the momentum distribution for the selected atom help description.
const char * dz_help
slab width (dz) help description.
char * refsele_arg
select reference.
const char * count_help
count of objects matching selection criteria (and associated statistics) help description.
const char * nrbins_help
number of radial bins (usually duplicates functionality of nbins) help description.
const char * bad_help
N(theta) bond angle density within (–rcut must be specified) help description.
const char * net_charge_help
computes an average charge profile of the selected atom help description.
char * sele1_orig
select first stuntdouble set original value given at command line.
double dz_arg
slab width (dz).
unsigned int twodgofr_given
Whether twodgofr was given.
enum enum_component component_arg
component of momentum for the momemtum distribution (default = z axis) (default='z').
char * step_orig
process every n frame original value given at command line.
double OHcut_arg
Oxygen-Hydrogen cutoff radius (angstroms) (default='2.45').
char * begin_orig
begin internal index original value given at command line.
const char * end_help
ending affine scale help description.
double voxelSize_arg
voxel size (angstroms).
const char * angle_r_help
angle of R help description.
char * length_orig
maximum length original value given at command line.
const char * countz_help
computes the number of selected atoms along selected axis help description.
const char * hxy_help
hxy help description.
const char * hbond_help
Hydrogen Bonding statistics using geometric criteria (rcut and thetacut must be specified) help descr...
const char * charge_density_z_help
computes the continuous charge distribution along selected axis and selected atom help description.
char * end_orig
ending affine scale original value given at command line.
char * sele1_arg
select first stuntdouble set.
const char * cn_help
Coordination Number Distribution help description.
double radius_arg
Nanoparticle radius in Angstroms.
const char * nitrile_help
electrostatic potential to frequency map based on the Cho nitrile fits help description.
const char * tet_param_r_help
spatially-resolved tetrahedrality order parameter Qk(r) around a third selection help description.
unsigned int dipoleY_given
Whether dipoleY was given.
const char * r_theta_help
g(r, cos(theta)) help description.
const char * rodlength_help
length of nanorod help description.
unsigned int order_prob_given
Whether order_prob was given.
const char * eam_density_help
computes an average eam density profile of the selected atom help description.
char * atom_name_orig
name of atom for with average charge to be generated original value given at command line.
char * refsele_orig
select reference original value given at command line.
double dipoleX_arg
X-component of the dipole with respect to body frame (default='0.0').
unsigned int rcut_given
Whether rcut was given.
char * nbins_y_orig
number of bins in y axis original value given at command line.
const char * kirkwood_help
distance-dependent Kirkwood factor help description.
char * OHcut_orig
Oxygen-Hydrogen cutoff radius (angstroms) original value given at command line.
unsigned int r_theta_given
Whether r_theta was given.
unsigned int help_given
Whether help was given.
const char * gofr_help
g(r) help description.
const char * zlength_help
maximum length (Defaults to 1/2 smallest length of first frame) help description.
const char * sele3_help
select third stuntdouble set help description.
const char * surfDiffusion_help
X, Y, and R (surface diffusion if Z exposed and bulk immobile) diffusion help description.
const char * component_help
component of momentum for the momemtum distribution (default = z axis) help description.
unsigned int nitrile_given
Whether nitrile was given.
const char * hbondrvol_help
Hydrogen Bonding density binned by r and normalized by bin volume (rcut and thetacut must be specifie...
unsigned int gofz_given
Whether gofz was given.
char * v_radius_orig
VanderWaals radiius for fictious atoms used in model eg.
const char * refsele_help
select reference help description.
unsigned int input_given
Whether input was given.
unsigned int rodlength_given
Whether rodlength was given.
char * nrbins_orig
number of radial bins (usually duplicates functionality of nbins) original value given at command lin...
char * comsele_orig
select stunt doubles for center-of-mass reference point original value given at command line.
unsigned int numberz_given
Whether numberz was given.
unsigned int radius_given
Whether radius was given.
const char * step_help
process every n frame help description.
unsigned int scn_given
Whether scn was given.
int nbins_arg
Number of bins (default='100').
unsigned int rp2_given
Whether rp2 was given.
char * radius_orig
Nanoparticle radius in Angstroms original value given at command line.
unsigned int nrbins_given
Whether nrbins was given.
const char * p2_help
p2 order parameter (–sele1 must be specified, –sele2 is optional) help description.
const char * multipole_help
average multipole moments contained within cutoff spheres as a function of radius help description.
unsigned int p2r_given
Whether p2r was given.
const char * tet_param_xyz_help
volume-resolved tetrahedrality order parameter Qk(x,y,z).
enum enum_privilegedAxis privilegedAxis_arg
which axis is special for spatial analysis (default = z axis) (default='z').
unsigned int version_given
Whether version was given.
char * dipoleZ_orig
Z-component of the dipole with respect to body frame original value given at command line.
unsigned int numberr_given
Whether numberr was given.
const char * length_help
maximum length help description.
unsigned int hbondzvol_given
Whether hbondzvol was given.
const char * dipoleX_help
X-component of the dipole with respect to body frame help description.
unsigned int sele2_given
Whether sele2 was given.
const char * pipe_density_help
pipe density, rho(axis1, axis2) help description.
char * dz_orig
slab width (dz) original value given at command line.
char * seleoffset2_orig
global index offset for a third object (used to define a vector between sites in molecule) original v...
unsigned int hxy_given
Whether hxy was given.
const char * tet_param_help
tetrahedrality order parameter (Qk) help description.
const char * version_help
Print version and exit help description.
const char * nbins_y_help
number of bins in y axis help description.
const char * binWidth_help
width of radial bins in angstroms help description.
const char * velocityfield_help
computes an average velocity field help description.
enum enum_privilegedAxis2 privilegedAxis2_arg
which axis is special for spatial analysis (default = x axis) (default='x').
char * input_orig
input dump file original value given at command line.
const char * potDiff_help
potential energy difference when charge on selection is set to zero help description.
const char * r_theta_omega_help
g(r, cos(theta), cos(omega)) help description.
unsigned int privilegedAxis2_given
Whether privilegedAxis2 was given.
unsigned int nbins_given
Whether nbins was given.
unsigned int nbins_x_given
Whether nbins_x was given.
unsigned int atom_name_given
Whether atom_name was given.
const char * nbins_z_help
number of bins in z axis help description.
unsigned int zlength_given
Whether zlength was given.
int seleoffset2_arg
global index offset for a third object (used to define a vector between sites in molecule).
const char * massdensityr_help
computes the mass density of the selection as a function of the radius from the center of mass help d...
double zlength_arg
maximum length (Defaults to 1/2 smallest length of first frame).
unsigned int r_omega_given
Whether r_omega was given.
unsigned int count_given
Whether count was given.
unsigned int momentum_distribution_given
Whether momentum_distribution was given.
const char * r_z_help
g(r, z) help description.
const char * OOcut_help
Oxygen-Oxygen cutoff radius (angstroms) help description.
unsigned int angle_r_given
Whether angle_r was given.
const char * density_help
density (g/cm^3) help description.
const char * gen_xyz_help
generates xyz file help description.
const char * order_prob_help
probability of order parameter for given selection help description.
unsigned int tet_param_xyz_given
Whether tet_param_xyz was given.
double OOcut_arg
Oxygen-Oxygen cutoff radius (angstroms) (default='3.5').
int nrbins_arg
number of radial bins (usually duplicates functionality of nbins) (default='100').
const char * molname_help
molecule name help description.
unsigned int nbins_z_given
Whether nbins_z was given.
char * rcut_orig
cutoff radius (angstroms) original value given at command line.
unsigned int theta_omega_given
Whether theta_omega was given.
char * component_orig
component of momentum for the momemtum distribution (default = z axis) original value given at comman...
unsigned int seleoffset_given
Whether seleoffset was given.
const char * input_help
input dump file help description.
unsigned int rnemdz_given
Whether rnemdz was given.
const char * kirkwoodQ_help
distance-dependent Kirkwood factor for quadrupoles help description.
unsigned int massdensityr_given
Whether massdensityr was given.
double v_radius_arg
VanderWaals radiius for fictious atoms used in model eg.
unsigned int dz_given
Whether dz was given.
char * zoffset_orig
Where to set the zero for the slab_density calculation original value given at command line.
char * privilegedAxis2_orig
which axis is special for spatial analysis (default = x axis) original value given at command line.
const char * dipoleY_help
Y-component of the dipole with respect to body frame help description.
unsigned int mcount_given
Whether mcount was given.
const char * numberz_help
computes the number density along selected axis and selected molcule help description.
int step_arg
process every n frame (default='1').