OpenMD 3.0
Molecular Dynamics in the Open
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StaticPropsCmd.hpp
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1/** @file StaticPropsCmd.hpp
2 * @brief The header file for the command line option parser
3 * generated by GNU Gengetopt version 2.23
4 * http://www.gnu.org/software/gengetopt.
5 * DO NOT modify this file, since it can be overwritten
6 * @author GNU Gengetopt */
7
8#ifndef STATICPROPSCMD_H
9#define STATICPROPSCMD_H
10
11/* If we use autoconf. */
12#ifdef HAVE_CONFIG_H
13#include "config.h"
14#endif
15
16#include <stdio.h> /* for FILE */
17
18#ifdef __cplusplus
19extern "C" {
20#endif /* __cplusplus */
21
22#ifndef CMDLINE_PARSER_PACKAGE
23/** @brief the program name (used for printing errors) */
24#define CMDLINE_PARSER_PACKAGE "StaticProps"
25#endif
26
27#ifndef CMDLINE_PARSER_PACKAGE_NAME
28/** @brief the complete program name (used for help and version) */
29#define CMDLINE_PARSER_PACKAGE_NAME "StaticProps"
30#endif
31
32#ifndef CMDLINE_PARSER_VERSION
33/** @brief the program version */
34#define CMDLINE_PARSER_VERSION ""
35#endif
36
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 };
41
42/** @brief Where the command line options are stored */
44{
45 const char *help_help; /**< @brief Print help and exit help description. */
46 const char *version_help; /**< @brief Print version and exit help description. */
47 char * input_arg; /**< @brief input dump file. */
48 char * input_orig; /**< @brief input dump file original value given at command line. */
49 const char *input_help; /**< @brief input dump file help description. */
50 char * output_arg; /**< @brief output file name. */
51 char * output_orig; /**< @brief output file name original value given at command line. */
52 const char *output_help; /**< @brief output file name help description. */
53 int step_arg; /**< @brief process every n frame (default='1'). */
54 char * step_orig; /**< @brief process every n frame original value given at command line. */
55 const char *step_help; /**< @brief process every n frame help description. */
56 int nbins_arg; /**< @brief number of bins (general purpose) (default='100'). */
57 char * nbins_orig; /**< @brief number of bins (general purpose) original value given at command line. */
58 const char *nbins_help; /**< @brief number of bins (general purpose) help description. */
59 int nbins_x_arg; /**< @brief number of bins in x axis (default='100'). */
60 char * nbins_x_orig; /**< @brief number of bins in x axis original value given at command line. */
61 const char *nbins_x_help; /**< @brief number of bins in x axis help description. */
62 int nbins_y_arg; /**< @brief number of bins in y axis (default='100'). */
63 char * nbins_y_orig; /**< @brief number of bins in y axis original value given at command line. */
64 const char *nbins_y_help; /**< @brief number of bins in y axis help description. */
65 int nbins_z_arg; /**< @brief number of bins in z axis (default='100'). */
66 char * nbins_z_orig; /**< @brief number of bins in z axis original value given at command line. */
67 const char *nbins_z_help; /**< @brief number of bins in z axis help description. */
68 int nrbins_arg; /**< @brief number of radial bins (usually duplicates functionality of nbins) (default='100'). */
69 char * nrbins_orig; /**< @brief number of radial bins (usually duplicates functionality of nbins) original value given at command line. */
70 const char *nrbins_help; /**< @brief number of radial bins (usually duplicates functionality of nbins) help description. */
71 double binWidth_arg; /**< @brief width of radial bins in angstroms (default='1.0'). */
72 char * binWidth_orig; /**< @brief width of radial bins in angstroms original value given at command line. */
73 const char *binWidth_help; /**< @brief width of radial bins in angstroms help description. */
74 int nanglebins_arg; /**< @brief number of bins for cos(angle) (default='50'). */
75 char * nanglebins_orig; /**< @brief number of bins for cos(angle) original value given at command line. */
76 const char *nanglebins_help; /**< @brief number of bins for cos(angle) help description. */
77 double rcut_arg; /**< @brief cutoff radius (rcut). */
78 char * rcut_orig; /**< @brief cutoff radius (rcut) original value given at command line. */
79 const char *rcut_help; /**< @brief cutoff radius (rcut) help description. */
80 double OOcut_arg; /**< @brief Oxygen-Oxygen cutoff radius (angstroms) (default='3.5'). */
81 char * OOcut_orig; /**< @brief Oxygen-Oxygen cutoff radius (angstroms) original value given at command line. */
82 const char *OOcut_help; /**< @brief Oxygen-Oxygen cutoff radius (angstroms) help description. */
83 double thetacut_arg; /**< @brief HOO cutoff angle (degrees) (default='30'). */
84 char * thetacut_orig; /**< @brief HOO cutoff angle (degrees) original value given at command line. */
85 const char *thetacut_help; /**< @brief HOO cutoff angle (degrees) help description. */
86 double OHcut_arg; /**< @brief Oxygen-Hydrogen cutoff radius (angstroms) (default='2.45'). */
87 char * OHcut_orig; /**< @brief Oxygen-Hydrogen cutoff radius (angstroms) original value given at command line. */
88 const char *OHcut_help; /**< @brief Oxygen-Hydrogen cutoff radius (angstroms) help description. */
89 double dz_arg; /**< @brief slab width (dz). */
90 char * dz_orig; /**< @brief slab width (dz) original value given at command line. */
91 const char *dz_help; /**< @brief slab width (dz) help description. */
92 double length_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */
93 char * length_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */
94 const char *length_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */
95 double zlength_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */
96 char * zlength_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */
97 const char *zlength_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */
98 double zoffset_arg; /**< @brief Where to set the zero for the slab_density calculation (default='0'). */
99 char * zoffset_orig; /**< @brief Where to set the zero for the slab_density calculation original value given at command line. */
100 const char *zoffset_help; /**< @brief Where to set the zero for the slab_density calculation help description. */
101 char * sele1_arg; /**< @brief select the first stuntdouble set. */
102 char * sele1_orig; /**< @brief select the first stuntdouble set original value given at command line. */
103 const char *sele1_help; /**< @brief select the first stuntdouble set help description. */
104 char * sele2_arg; /**< @brief select the second stuntdouble set. */
105 char * sele2_orig; /**< @brief select the second stuntdouble set original value given at command line. */
106 const char *sele2_help; /**< @brief select the second stuntdouble set help description. */
107 char * sele3_arg; /**< @brief select the third stuntdouble set. */
108 char * sele3_orig; /**< @brief select the third stuntdouble set original value given at command line. */
109 const char *sele3_help; /**< @brief select the third stuntdouble set help description. */
110 char * refsele_arg; /**< @brief select reference (use and only use with --gxyz). */
111 char * refsele_orig; /**< @brief select reference (use and only use with --gxyz) original value given at command line. */
112 const char *refsele_help; /**< @brief select reference (use and only use with --gxyz) help description. */
113 char * comsele_arg; /**< @brief select stunt doubles for center-of-mass reference point. */
114 char * comsele_orig; /**< @brief select stunt doubles for center-of-mass reference point original value given at command line. */
115 const char *comsele_help; /**< @brief select stunt doubles for center-of-mass reference point help description. */
116 int seleoffset_arg; /**< @brief global index offset for a second object (used to define a vector between sites in molecule). */
117 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. */
118 const char *seleoffset_help; /**< @brief global index offset for a second object (used to define a vector between sites in molecule) help description. */
119 int seleoffset2_arg; /**< @brief global index offset for a third object (used to define a vector between sites in molecule). */
120 char * seleoffset2_orig; /**< @brief global index offset for a third object (used to define a vector between sites in molecule) original value given at command line. */
121 const char *seleoffset2_help; /**< @brief global index offset for a third object (used to define a vector between sites in molecule) help description. */
122 char * molname_arg; /**< @brief molecule name. */
123 char * molname_orig; /**< @brief molecule name original value given at command line. */
124 const char *molname_help; /**< @brief molecule name help description. */
125 int begin_arg; /**< @brief begin internal index. */
126 char * begin_orig; /**< @brief begin internal index original value given at command line. */
127 const char *begin_help; /**< @brief begin internal index help description. */
128 int end_arg; /**< @brief end internal index. */
129 char * end_orig; /**< @brief end internal index original value given at command line. */
130 const char *end_help; /**< @brief end internal index help description. */
131 double radius_arg; /**< @brief nanoparticle radius. */
132 char * radius_orig; /**< @brief nanoparticle radius original value given at command line. */
133 const char *radius_help; /**< @brief nanoparticle radius help description. */
134 double voxelSize_arg; /**< @brief voxel size (angstroms). */
135 char * voxelSize_orig; /**< @brief voxel size (angstroms) original value given at command line. */
136 const char *voxelSize_help; /**< @brief voxel size (angstroms) help description. */
137 double gaussWidth_arg; /**< @brief Gaussian width (angstroms). */
138 char * gaussWidth_orig; /**< @brief Gaussian width (angstroms) original value given at command line. */
139 const char *gaussWidth_help; /**< @brief Gaussian width (angstroms) help description. */
140 enum enum_privilegedAxis privilegedAxis_arg; /**< @brief which axis is special for spatial analysis (default = z axis) (default='z'). */
141 char * privilegedAxis_orig; /**< @brief which axis is special for spatial analysis (default = z axis) original value given at command line. */
142 const char *privilegedAxis_help; /**< @brief which axis is special for spatial analysis (default = z axis) help description. */
143 enum enum_privilegedAxis2 privilegedAxis2_arg; /**< @brief which axis is special for spatial analysis (default = x axis) (default='x'). */
144 char * privilegedAxis2_orig; /**< @brief which axis is special for spatial analysis (default = x axis) original value given at command line. */
145 const char *privilegedAxis2_help; /**< @brief which axis is special for spatial analysis (default = x axis) help description. */
146 enum enum_momentum momentum_arg; /**< @brief Type of momentum whose distribtution is required (default = Liner Momentum) (default='P'). */
147 char * momentum_orig; /**< @brief Type of momentum whose distribtution is required (default = Liner Momentum) original value given at command line. */
148 const char *momentum_help; /**< @brief Type of momentum whose distribtution is required (default = Liner Momentum) help description. */
149 enum enum_component component_arg; /**< @brief component of momentum for the momemtum distribution (default = z axis) (default='z'). */
150 char * component_orig; /**< @brief component of momentum for the momemtum distribution (default = z axis) original value given at command line. */
151 const char *component_help; /**< @brief component of momentum for the momemtum distribution (default = z axis) help description. */
152 double dipoleX_arg; /**< @brief X-component of the dipole with respect to body frame. */
153 char * dipoleX_orig; /**< @brief X-component of the dipole with respect to body frame original value given at command line. */
154 const char *dipoleX_help; /**< @brief X-component of the dipole with respect to body frame help description. */
155 double dipoleY_arg; /**< @brief Y-component of the dipole with respect to body frame. */
156 char * dipoleY_orig; /**< @brief Y-component of the dipole with respect to body frame original value given at command line. */
157 const char *dipoleY_help; /**< @brief Y-component of the dipole with respect to body frame help description. */
158 double dipoleZ_arg; /**< @brief Z-component of the dipole with respect to body frame. */
159 char * dipoleZ_orig; /**< @brief Z-component of the dipole with respect to body frame original value given at command line. */
160 const char *dipoleZ_help; /**< @brief Z-component of the dipole with respect to body frame help description. */
161 double v_radius_arg; /**< @brief VanderWaals radiius for fictious atoms used in model eg. M site in TIP4P-FQ water model. */
162 char * v_radius_orig; /**< @brief VanderWaals radiius for fictious atoms used in model eg. M site in TIP4P-FQ water model original value given at command line. */
163 const char *v_radius_help; /**< @brief VanderWaals radiius for fictious atoms used in model eg. M site in TIP4P-FQ water model help description. */
164 int gen_xyz_flag; /**< @brief generates xyz file (default=off). */
165 const char *gen_xyz_help; /**< @brief generates xyz file help description. */
166 char * atom_name_arg; /**< @brief name of atom for with average charge to be generated. */
167 char * atom_name_orig; /**< @brief name of atom for with average charge to be generated original value given at command line. */
168 const char *atom_name_help; /**< @brief name of atom for with average charge to be generated help description. */
169 const char *bo_help; /**< @brief bond order parameter (--rcut must be specified) help description. */
170 const char *ior_help; /**< @brief icosahedral bond order parameter as a function of radius (--rcut must be specified) help description. */
171 const char *for_help; /**< @brief FCC bond order parameter as a function of radius (--rcut must be specified) help description. */
172 const char *bad_help; /**< @brief N(theta) bond angle density within (--rcut must be specified) help description. */
173 const char *count_help; /**< @brief count of molecules matching selection criteria (and associated statistics) help description. */
174 const char *gofr_help; /**< @brief g(r) help description. */
175 const char *gofz_help; /**< @brief g(z) help description. */
176 const char *r_theta_help; /**< @brief g(r, cos(theta)) help description. */
177 const char *r_omega_help; /**< @brief g(r, cos(omega)) help description. */
178 const char *r_z_help; /**< @brief g(r, z) help description. */
179 const char *theta_omega_help; /**< @brief g(cos(theta), cos(omega)) help description. */
180 const char *r_theta_omega_help; /**< @brief g(r, cos(theta), cos(omega)) help description. */
181 const char *gxyz_help; /**< @brief g(x, y, z) help description. */
182 const char *twodgofr_help; /**< @brief 2D g(r) (Slab width --dz must be specified) help description. */
183 const char *kirkwood_buff_help; /**< @brief Kirkwood-Buff integrals (--sele1 and --sele2 must both be specified) help description. */
184 const char *p2_help; /**< @brief p2 order parameter (--sele1 must be specified, --sele2 is optional) help description. */
185 const char *p2r_help; /**< @brief p2 order parameter using r as director axis help description. */
186 const char *rp2_help; /**< @brief rp2 order parameter (--sele1 and --sele2 must be specified) help description. */
187 const char *scd_help; /**< @brief scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified) help description. */
188 const char *density_help; /**< @brief density plot help description. */
189 const char *slab_density_help; /**< @brief slab density, rho(z) help description. */
190 const char *pipe_density_help; /**< @brief pipe density, rho(axis1, axis2) help description. */
191 const char *p_angle_help; /**< @brief p(cos(theta)) (--sele1 must be specified, --sele2 is optional) help description. */
192 const char *hxy_help; /**< @brief hxy help description. */
193 const char *rho_r_help; /**< @brief rho(R) help description. */
194 const char *angle_r_help; /**< @brief angle of R help description. */
195 const char *hullvol_help; /**< @brief hull volume of nanoparticle help description. */
196 const char *rodlength_help; /**< @brief length of nanorod help description. */
197 const char *tet_param_help; /**< @brief tetrahedrality order parameter (Qk) help description. */
198 const char *tet_param_z_help; /**< @brief spatially-resolved tetrahedrality order parameter Qk(z) help description. */
199 const char *tet_param_r_help; /**< @brief spatially-resolved tetrahedrality order parameter Qk(r) around a third selection help description. */
200 const char *tet_param_dens_help; /**< @brief computes density of the tetrahedrality order parameter Qk help description. */
201 const char *tet_param_xyz_help; /**< @brief volume-resolved tetrahedrality order parameter Qk(x,y,z). (voxelSize, rcut, and gaussWidth must be specified) help description. */
202 const char *rnemdz_help; /**< @brief slab-resolved RNEMD statistics (temperature, density, velocity) help description. */
203 const char *rnemdr_help; /**< @brief shell-resolved RNEMD statistics (temperature, density, angular velocity) help description. */
204 const char *rnemdrt_help; /**< @brief shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. */
205 const char *nitrile_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */
206 const char *multipole_help; /**< @brief average multipole moments contained within cutoff spheres as a function of radius help description. */
207 const char *surfDiffusion_help; /**< @brief X, Y, and R (surface diffusion if Z exposed and bulk immobile) diffusion help description. */
208 const char *cn_help; /**< @brief Coordination Number Distribution help description. */
209 const char *scn_help; /**< @brief Secondary Coordination Number Distribution help description. */
210 const char *gcn_help; /**< @brief Generalized Coordination Number Distribution help description. */
211 const char *hbond_help; /**< @brief Hydrogen Bonding statistics using geometric criteria (rcut and thetacut must be specified) help description. */
212 const char *hbondz_help; /**< @brief Hydrogen Bonding density binned by z (rcut and thetacut must be specified) help description. */
213 const char *hbondzvol_help; /**< @brief Hydrogen Bonding density binned by z and normalized by bin volume (rcut and thetacut must be specified) help description. */
214 const char *hbondr_help; /**< @brief Hydrogen Bonding density binned by r (rcut and thetacut must be specified) help description. */
215 const char *hbondrvol_help; /**< @brief Hydrogen Bonding density binned by r and normalized by bin volume (rcut and thetacut must be specified) help description. */
216 const char *potDiff_help; /**< @brief potential energy difference when charge on selection is set to zero help description. */
217 const char *tet_hb_help; /**< @brief hydrogen bond statistics binned by tetrahedrality of donor and acceptor molecules help description. */
218 const char *kirkwood_help; /**< @brief distance-dependent Kirkwood factor help description. */
219 const char *kirkwoodQ_help; /**< @brief distance-dependent Kirkwood factor for quadrupoles help description. */
220 const char *densityfield_help; /**< @brief computes an average density field help description. */
221 const char *velocityfield_help; /**< @brief computes an average velocity field help description. */
222 const char *velocityZ_help; /**< @brief computes an average two-dimensional velocity map help description. */
223 const char *eam_density_help; /**< @brief computes an average eam density profile of the selected atom help description. */
224 const char *net_charge_help; /**< @brief computes an average charge profile of the selected atom help description. */
225 const char *current_density_help; /**< @brief computes the current density for the selected atom help description. */
226 const char *chargez_help; /**< @brief computes the charge distribution along selected axis and selected atom help description. */
227 const char *charger_help; /**< @brief computes the charge density as a function of the radius and selected atom help description. */
228 const char *massdensityz_help; /**< @brief computes the mass density of the selection along selected axis help description. */
229 const char *massdensityr_help; /**< @brief computes the mass density of the selection as a function of the radius from the center of mass help description. */
230 const char *numberz_help; /**< @brief computes the number density along selected axis and selected molcule help description. */
231 const char *numberr_help; /**< @brief computes the number density as a function of the radius and selected molecule help description. */
232 const char *charge_density_z_help; /**< @brief computes the continuous charge distribution along selected axis and selected atom help description. */
233 const char *countz_help; /**< @brief computes the number of selected atoms along selected axis help description. */
234 const char *momentum_distribution_help; /**< @brief computes the momentum distribution for the selected atom help description. */
235 const char *dipole_orientation_help; /**< @brief spatially-resolved dipole order parameter S(z), S = (3 Cos^2\\theta - 1)/2 help description. */
236 const char *order_prob_help; /**< @brief probability of order parameter for given selection help description. */
237
238 unsigned int help_given ; /**< @brief Whether help was given. */
239 unsigned int version_given ; /**< @brief Whether version was given. */
240 unsigned int input_given ; /**< @brief Whether input was given. */
241 unsigned int output_given ; /**< @brief Whether output was given. */
242 unsigned int step_given ; /**< @brief Whether step was given. */
243 unsigned int nbins_given ; /**< @brief Whether nbins was given. */
244 unsigned int nbins_x_given ; /**< @brief Whether nbins_x was given. */
245 unsigned int nbins_y_given ; /**< @brief Whether nbins_y was given. */
246 unsigned int nbins_z_given ; /**< @brief Whether nbins_z was given. */
247 unsigned int nrbins_given ; /**< @brief Whether nrbins was given. */
248 unsigned int binWidth_given ; /**< @brief Whether binWidth was given. */
249 unsigned int nanglebins_given ; /**< @brief Whether nanglebins was given. */
250 unsigned int rcut_given ; /**< @brief Whether rcut was given. */
251 unsigned int OOcut_given ; /**< @brief Whether OOcut was given. */
252 unsigned int thetacut_given ; /**< @brief Whether thetacut was given. */
253 unsigned int OHcut_given ; /**< @brief Whether OHcut was given. */
254 unsigned int dz_given ; /**< @brief Whether dz was given. */
255 unsigned int length_given ; /**< @brief Whether length was given. */
256 unsigned int zlength_given ; /**< @brief Whether zlength was given. */
257 unsigned int zoffset_given ; /**< @brief Whether zoffset was given. */
258 unsigned int sele1_given ; /**< @brief Whether sele1 was given. */
259 unsigned int sele2_given ; /**< @brief Whether sele2 was given. */
260 unsigned int sele3_given ; /**< @brief Whether sele3 was given. */
261 unsigned int refsele_given ; /**< @brief Whether refsele was given. */
262 unsigned int comsele_given ; /**< @brief Whether comsele was given. */
263 unsigned int seleoffset_given ; /**< @brief Whether seleoffset was given. */
264 unsigned int seleoffset2_given ; /**< @brief Whether seleoffset2 was given. */
265 unsigned int molname_given ; /**< @brief Whether molname was given. */
266 unsigned int begin_given ; /**< @brief Whether begin was given. */
267 unsigned int end_given ; /**< @brief Whether end was given. */
268 unsigned int radius_given ; /**< @brief Whether radius was given. */
269 unsigned int voxelSize_given ; /**< @brief Whether voxelSize was given. */
270 unsigned int gaussWidth_given ; /**< @brief Whether gaussWidth was given. */
271 unsigned int privilegedAxis_given ; /**< @brief Whether privilegedAxis was given. */
272 unsigned int privilegedAxis2_given ; /**< @brief Whether privilegedAxis2 was given. */
273 unsigned int momentum_given ; /**< @brief Whether momentum was given. */
274 unsigned int component_given ; /**< @brief Whether component was given. */
275 unsigned int dipoleX_given ; /**< @brief Whether dipoleX was given. */
276 unsigned int dipoleY_given ; /**< @brief Whether dipoleY was given. */
277 unsigned int dipoleZ_given ; /**< @brief Whether dipoleZ was given. */
278 unsigned int v_radius_given ; /**< @brief Whether v_radius was given. */
279 unsigned int gen_xyz_given ; /**< @brief Whether gen_xyz was given. */
280 unsigned int atom_name_given ; /**< @brief Whether atom_name was given. */
281 unsigned int bo_given ; /**< @brief Whether bo was given. */
282 unsigned int ior_given ; /**< @brief Whether ior was given. */
283 unsigned int for_given ; /**< @brief Whether for was given. */
284 unsigned int bad_given ; /**< @brief Whether bad was given. */
285 unsigned int count_given ; /**< @brief Whether count was given. */
286 unsigned int gofr_given ; /**< @brief Whether gofr was given. */
287 unsigned int gofz_given ; /**< @brief Whether gofz was given. */
288 unsigned int r_theta_given ; /**< @brief Whether r_theta was given. */
289 unsigned int r_omega_given ; /**< @brief Whether r_omega was given. */
290 unsigned int r_z_given ; /**< @brief Whether r_z was given. */
291 unsigned int theta_omega_given ; /**< @brief Whether theta_omega was given. */
292 unsigned int r_theta_omega_given ; /**< @brief Whether r_theta_omega was given. */
293 unsigned int gxyz_given ; /**< @brief Whether gxyz was given. */
294 unsigned int twodgofr_given ; /**< @brief Whether twodgofr was given. */
295 unsigned int kirkwood_buff_given ; /**< @brief Whether kirkwood_buff was given. */
296 unsigned int p2_given ; /**< @brief Whether p2 was given. */
297 unsigned int p2r_given ; /**< @brief Whether p2r was given. */
298 unsigned int rp2_given ; /**< @brief Whether rp2 was given. */
299 unsigned int scd_given ; /**< @brief Whether scd was given. */
300 unsigned int density_given ; /**< @brief Whether density was given. */
301 unsigned int slab_density_given ; /**< @brief Whether slab_density was given. */
302 unsigned int pipe_density_given ; /**< @brief Whether pipe_density was given. */
303 unsigned int p_angle_given ; /**< @brief Whether p_angle was given. */
304 unsigned int hxy_given ; /**< @brief Whether hxy was given. */
305 unsigned int rho_r_given ; /**< @brief Whether rho_r was given. */
306 unsigned int angle_r_given ; /**< @brief Whether angle_r was given. */
307 unsigned int hullvol_given ; /**< @brief Whether hullvol was given. */
308 unsigned int rodlength_given ; /**< @brief Whether rodlength was given. */
309 unsigned int tet_param_given ; /**< @brief Whether tet_param was given. */
310 unsigned int tet_param_z_given ; /**< @brief Whether tet_param_z was given. */
311 unsigned int tet_param_r_given ; /**< @brief Whether tet_param_r was given. */
312 unsigned int tet_param_dens_given ; /**< @brief Whether tet_param_dens was given. */
313 unsigned int tet_param_xyz_given ; /**< @brief Whether tet_param_xyz was given. */
314 unsigned int rnemdz_given ; /**< @brief Whether rnemdz was given. */
315 unsigned int rnemdr_given ; /**< @brief Whether rnemdr was given. */
316 unsigned int rnemdrt_given ; /**< @brief Whether rnemdrt was given. */
317 unsigned int nitrile_given ; /**< @brief Whether nitrile was given. */
318 unsigned int multipole_given ; /**< @brief Whether multipole was given. */
319 unsigned int surfDiffusion_given ; /**< @brief Whether surfDiffusion was given. */
320 unsigned int cn_given ; /**< @brief Whether cn was given. */
321 unsigned int scn_given ; /**< @brief Whether scn was given. */
322 unsigned int gcn_given ; /**< @brief Whether gcn was given. */
323 unsigned int hbond_given ; /**< @brief Whether hbond was given. */
324 unsigned int hbondz_given ; /**< @brief Whether hbondz was given. */
325 unsigned int hbondzvol_given ; /**< @brief Whether hbondzvol was given. */
326 unsigned int hbondr_given ; /**< @brief Whether hbondr was given. */
327 unsigned int hbondrvol_given ; /**< @brief Whether hbondrvol was given. */
328 unsigned int potDiff_given ; /**< @brief Whether potDiff was given. */
329 unsigned int tet_hb_given ; /**< @brief Whether tet_hb was given. */
330 unsigned int kirkwood_given ; /**< @brief Whether kirkwood was given. */
331 unsigned int kirkwoodQ_given ; /**< @brief Whether kirkwoodQ was given. */
332 unsigned int densityfield_given ; /**< @brief Whether densityfield was given. */
333 unsigned int velocityfield_given ; /**< @brief Whether velocityfield was given. */
334 unsigned int velocityZ_given ; /**< @brief Whether velocityZ was given. */
335 unsigned int eam_density_given ; /**< @brief Whether eam_density was given. */
336 unsigned int net_charge_given ; /**< @brief Whether net_charge was given. */
337 unsigned int current_density_given ; /**< @brief Whether current_density was given. */
338 unsigned int chargez_given ; /**< @brief Whether chargez was given. */
339 unsigned int charger_given ; /**< @brief Whether charger was given. */
340 unsigned int massdensityz_given ; /**< @brief Whether massdensityz was given. */
341 unsigned int massdensityr_given ; /**< @brief Whether massdensityr was given. */
342 unsigned int numberz_given ; /**< @brief Whether numberz was given. */
343 unsigned int numberr_given ; /**< @brief Whether numberr was given. */
344 unsigned int charge_density_z_given ; /**< @brief Whether charge_density_z was given. */
345 unsigned int countz_given ; /**< @brief Whether countz was given. */
346 unsigned int momentum_distribution_given ; /**< @brief Whether momentum_distribution was given. */
347 unsigned int dipole_orientation_given ; /**< @brief Whether dipole_orientation was given. */
348 unsigned int order_prob_given ; /**< @brief Whether order_prob was given. */
349
350 char **inputs ; /**< @brief unnamed options (options without names) */
351 unsigned inputs_num ; /**< @brief unnamed options number */
352 int staticProps_group_counter; /**< @brief Counter for group staticProps */
353} ;
354
355/** @brief The additional parameters to pass to parser functions */
357{
358 int override; /**< @brief whether to override possibly already present options (default 0) */
359 int initialize; /**< @brief whether to initialize the option structure gengetopt_args_info (default 1) */
360 int check_required; /**< @brief whether to check that all required options were provided (default 1) */
361 int check_ambiguity; /**< @brief whether to check for options already specified in the option structure gengetopt_args_info (default 0) */
362 int print_errors; /**< @brief whether getopt_long should print an error message for a bad option (default 1) */
363} ;
364
365/** @brief the purpose string of the program */
366extern const char *gengetopt_args_info_purpose;
367/** @brief the usage string of the program */
368extern const char *gengetopt_args_info_usage;
369/** @brief the description string of the program */
370extern const char *gengetopt_args_info_description;
371/** @brief all the lines making the help output */
372extern const char *gengetopt_args_info_help[];
373
374/**
375 * The command line parser
376 * @param argc the number of command line options
377 * @param argv the command line options
378 * @param args_info the structure where option information will be stored
379 * @return 0 if everything went fine, NON 0 if an error took place
380 */
381int cmdline_parser (int argc, char **argv,
382 struct gengetopt_args_info *args_info);
383
384/**
385 * The command line parser (version with additional parameters - deprecated)
386 * @param argc the number of command line options
387 * @param argv the command line options
388 * @param args_info the structure where option information will be stored
389 * @param override whether to override possibly already present options
390 * @param initialize whether to initialize the option structure my_args_info
391 * @param check_required whether to check that all required options were provided
392 * @return 0 if everything went fine, NON 0 if an error took place
393 * @deprecated use cmdline_parser_ext() instead
394 */
395int cmdline_parser2 (int argc, char **argv,
396 struct gengetopt_args_info *args_info,
397 int override, int initialize, int check_required);
398
399/**
400 * The command line parser (version with additional parameters)
401 * @param argc the number of command line options
402 * @param argv the command line options
403 * @param args_info the structure where option information will be stored
404 * @param params additional parameters for the parser
405 * @return 0 if everything went fine, NON 0 if an error took place
406 */
407int cmdline_parser_ext (int argc, char **argv,
408 struct gengetopt_args_info *args_info,
409 struct cmdline_parser_params *params);
410
411/**
412 * Save the contents of the option struct into an already open FILE stream.
413 * @param outfile the stream where to dump options
414 * @param args_info the option struct to dump
415 * @return 0 if everything went fine, NON 0 if an error took place
416 */
417int cmdline_parser_dump(FILE *outfile,
418 struct gengetopt_args_info *args_info);
419
420/**
421 * Save the contents of the option struct into a (text) file.
422 * This file can be read by the config file parser (if generated by gengetopt)
423 * @param filename the file where to save
424 * @param args_info the option struct to save
425 * @return 0 if everything went fine, NON 0 if an error took place
426 */
427int cmdline_parser_file_save(const char *filename,
428 struct gengetopt_args_info *args_info);
429
430/**
431 * Print the help
432 */
434/**
435 * Print the version
436 */
438
439/**
440 * Initializes all the fields a cmdline_parser_params structure
441 * to their default values
442 * @param params the structure to initialize
443 */
445
446/**
447 * Allocates dynamically a cmdline_parser_params structure and initializes
448 * all its fields to their default values
449 * @return the created and initialized cmdline_parser_params structure
450 */
452
453/**
454 * Initializes the passed gengetopt_args_info structure's fields
455 * (also set default values for options that have a default)
456 * @param args_info the structure to initialize
457 */
458void cmdline_parser_init (struct gengetopt_args_info *args_info);
459/**
460 * Deallocates the string fields of the gengetopt_args_info structure
461 * (but does not deallocate the structure itself)
462 * @param args_info the structure to deallocate
463 */
464void cmdline_parser_free (struct gengetopt_args_info *args_info);
465
466/**
467 * Checks that all the required options were specified
468 * @param args_info the structure to check
469 * @param prog_name the name of the program that will be used to print
470 * possible errors
471 * @return
472 */
473int cmdline_parser_required (struct gengetopt_args_info *args_info,
474 const char *prog_name);
475
476extern const char *cmdline_parser_privilegedAxis_values[]; /**< @brief Possible values for privilegedAxis. */
477extern const char *cmdline_parser_privilegedAxis2_values[]; /**< @brief Possible values for privilegedAxis2. */
478extern const char *cmdline_parser_momentum_values[]; /**< @brief Possible values for momentum. */
479extern const char *cmdline_parser_component_values[]; /**< @brief Possible values for component. */
480
481
482#ifdef __cplusplus
483}
484#endif /* __cplusplus */
485#endif /* STATICPROPSCMD_H */
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.
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.
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 * 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.
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 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 molecules 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.
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').