statistics_tcl.c File Reference

#include <tcl.h>
#include <stdlib.h>
#include <string.h>
#include "utils.h"
#include "statistics.h"
#include "statistics_chain_tcl.h"
#include "statistics_molecule.h"
#include "statistics_cluster_tcl.h"
#include "statistics_fluid_tcl.h"
#include "statistics_wallstuff_tcl.h"
#include "energy.h"
#include "modes.h"
#include "pressure_tcl.h"
#include "communication.h"
#include "grid.h"
#include "parser.h"
#include "particle_data.h"
#include "interaction_data.h"
#include "domain_decomposition.h"
#include "verlet.h"
#include "lb.h"
#include "virtual_sites_com_tcl.h"
#include "initialize.h"

Include dependency graph for statistics_tcl.c:

Go to the source code of this file.

Defines
#define	REGISTER_ANALYZE_OPTION(name, parser)   else if (ARG1_IS_S(name)) err = parser(interp, argc - 2, argv + 2)
#define	REGISTER_ANALYZE_STORAGE(name, parser)   else if (ARG1_IS_S(name)) err = parser(interp, argc - 2, argv + 2)
#define	REGISTER_ANALYSIS(name, parser)   else if (ARG1_IS_S(name)) err = parser(interp, argc - 2, argv + 2)
#define	REGISTER_ANALYSIS_W_ARG(name, parser, arg)   else if (ARG1_IS_S(name)) err = parser(interp, arg, argc - 2, argv + 2)
Functions
int	tclcommand_analyze_parse_set (Tcl_Interp *interp, int argc, char **argv)
	Set the topology.
int	tclcommand_analyze_parse_and_print_energy (Tcl_Interp *interp, int argc, char **argv)
	write out energy.
static int	tclcommand_analyze_parse_reference_point (Tcl_Interp *interp, int *argc, char ***argv, double pos[3], int *pid)
	Parses a reference point, i.e.
void	tclcommand_analyze_print_vel_distr (Tcl_Interp *interp, int type, int bins, double given_max)
static int	tclcommand_analyze_parse_get_folded_positions (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_get_lipid_orients (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_modes2d (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_bilayer_set (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_radial_density_map (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_bilayer_density_profile (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_lipid_orient_order (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_aggregation (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_mindist (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_centermass (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_angularmomentum (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_cluster_size_dist (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_momentofinertiamatrix (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_gyration_tensor (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_find_principal_axis (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_nbhood (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_distto (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_cell_gpb (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_Vkappa (Tcl_Interp *interp, int argc, char **argv)
	Has something to do with computing compressibility from volume fluctuations.
static int	tclcommand_analyze_parse_distribution (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_vel_distr (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_rdf (Tcl_Interp *interp, int average, int argc, char **argv)
int	tclcommand_analyze_parse_structurefactor (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_density_profile_av (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_diffusion_profile (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_vanhove (Tcl_Interp *interp, int argc, char **argv)
int	tclcommand_analyze_current (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_append (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_push (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_replace (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_remove (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_stored (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_configs (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_activate (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_mol (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_and_print_momentum (Tcl_Interp *interp, int argc, char **argv)
static int	acf_parse_init (Tcl_Interp *interp, int argc, char **argv, int slot_num)
	EXPERIMENTAL [uschille].
static int	acf_parse_append (Tcl_Interp *interp, int argc, char **argv, int slot_num)
	EXPERIMENTAL [uschille].
static int	acf_print (Tcl_Interp *interp, int slot_num)
int	acf_cmd (ClientData data, Tcl_Interp *interp, int argc, char **argv)
	EXPERIMENTAL [uschille].
double	tclcommand_analyze_print_MSD (Tcl_Interp *interp, int type_m, int n_time_steps, int n_conf)
	return the approx diffusion constant of a special type of particle FIXME: this is not a smart way to compute D (very error-prone)!
static int	tclcommand_analyze_parse_and_print_dipole (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_MSD (Tcl_Interp *interp, int argc, char **argv)
static int	tclcommand_analyze_parse_and_print_energy_kinetic (Tcl_Interp *interp, int argc, char **argv)
int	tclcommand_analyze (ClientData data, Tcl_Interp *interp, int argc, char **argv)
	Implements the Tcl command tclcommand_analyze.
Variables
Vkappa_struct	Vkappa = { 0.0, 0.0, 0.0 }

---

Define Documentation

#define REGISTER_ANALYSIS	(		name,
			parser
	)		else if (ARG1_IS_S(name)) err = parser(interp, argc - 2, argv + 2)

Referenced by tclcommand_analyze().

#define REGISTER_ANALYSIS_W_ARG	(		name,
			parser,
			arg
	)		else if (ARG1_IS_S(name)) err = parser(interp, arg, argc - 2, argv + 2)

Referenced by tclcommand_analyze().

#define REGISTER_ANALYZE_OPTION	(		name,
			parser
	)		else if (ARG1_IS_S(name)) err = parser(interp, argc - 2, argv + 2)

Referenced by tclcommand_analyze().

#define REGISTER_ANALYZE_STORAGE	(		name,
			parser
	)		else if (ARG1_IS_S(name)) err = parser(interp, argc - 2, argv + 2)

Referenced by tclcommand_analyze().

---

Function Documentation

int acf_cmd	(	ClientData	data,
		Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)

EXPERIMENTAL [uschille].

Definition at line 2174 of file statistics_tcl.c.

References acf_parse_append(), acf_parse_init(), acf_print(), ARG1_IS_I, ARG_IS_S, and err.

static int acf_parse_append	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv,
		int	slot_num
	)		[static]

EXPERIMENTAL [uschille].

Definition at line 2165 of file statistics_tcl.c.

Referenced by acf_cmd().

static int acf_parse_init	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv,
		int	slot_num
	)		[static]

EXPERIMENTAL [uschille].

Definition at line 2159 of file statistics_tcl.c.

Referenced by acf_cmd().

static int acf_print	(	Tcl_Interp *	interp,
		int	slot_num
	)		[static]

Definition at line 2169 of file statistics_tcl.c.

Referenced by acf_cmd().

int tclcommand_analyze	(	ClientData	data,
		Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)

Implements the Tcl command tclcommand_analyze.

This allows for basic system analysis, both online and offline.

Definition at line 2397 of file statistics_tcl.c.

References err, gather_runtime_errors(), REGISTER_ANALYSIS, REGISTER_ANALYSIS_W_ARG, REGISTER_ANALYZE_OPTION, REGISTER_ANALYZE_STORAGE, tclcommand_analyze_current(), tclcommand_analyze_parse_activate(), tclcommand_analyze_parse_aggregation(), tclcommand_analyze_parse_and_print_check_mol(), tclcommand_analyze_parse_and_print_dipmom_mol(), tclcommand_analyze_parse_and_print_dipole(), tclcommand_analyze_parse_and_print_energy(), tclcommand_analyze_parse_and_print_energy_kinetic(), tclcommand_analyze_parse_and_print_energy_kinetic_mol(), tclcommand_analyze_parse_and_print_momentum(), tclcommand_analyze_parse_and_print_p_IK1(), tclcommand_analyze_parse_and_print_pressure(), tclcommand_analyze_parse_and_print_pressure_mol(), tclcommand_analyze_parse_and_print_stress_tensor(), tclcommand_analyze_parse_angularmomentum(), tclcommand_analyze_parse_append(), tclcommand_analyze_parse_bilayer_density_profile(), tclcommand_analyze_parse_bilayer_set(), tclcommand_analyze_parse_bins(), tclcommand_analyze_parse_bond_dist(), tclcommand_analyze_parse_bond_l(), tclcommand_analyze_parse_cell_gpb(), tclcommand_analyze_parse_centermass(), tclcommand_analyze_parse_cluster_size_dist(), tclcommand_analyze_parse_configs(), tclcommand_analyze_parse_cwvac(), tclcommand_analyze_parse_density_profile_av(), tclcommand_analyze_parse_diffusion_profile(), tclcommand_analyze_parse_distribution(), tclcommand_analyze_parse_distto(), tclcommand_analyze_parse_find_principal_axis(), tclcommand_analyze_parse_fluid(), tclcommand_analyze_parse_formfactor(), tclcommand_analyze_parse_g123(), tclcommand_analyze_parse_g_av(), tclcommand_analyze_parse_get_folded_positions(), tclcommand_analyze_parse_get_lipid_orients(), tclcommand_analyze_parse_gyration_tensor(), tclcommand_analyze_parse_holes(), tclcommand_analyze_parse_internal_dist(), tclcommand_analyze_parse_lipid_orient_order(), tclcommand_analyze_parse_local_stress_tensor(), tclcommand_analyze_parse_mindist(), tclcommand_analyze_parse_modes2d(), tclcommand_analyze_parse_mol(), tclcommand_analyze_parse_momentofinertiamatrix(), tclcommand_analyze_parse_MSD(), tclcommand_analyze_parse_nbhood(), tclcommand_analyze_parse_necklace(), tclcommand_analyze_parse_push(), tclcommand_analyze_parse_radial_density_map(), tclcommand_analyze_parse_rdf(), tclcommand_analyze_parse_rdfchain(), tclcommand_analyze_parse_re(), tclcommand_analyze_parse_remove(), tclcommand_analyze_parse_replace(), tclcommand_analyze_parse_rg(), tclcommand_analyze_parse_rh(), tclcommand_analyze_parse_set(), tclcommand_analyze_parse_stored(), tclcommand_analyze_parse_structurefactor(), tclcommand_analyze_parse_vanhove(), tclcommand_analyze_parse_vel_distr(), tclcommand_analyze_parse_Vkappa(), and tclcommand_analyze_wallstuff().

Referenced by register_tcl_commands().

int tclcommand_analyze_current	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)

Definition at line 1850 of file statistics_tcl.c.

References i, Particle::m, n_total_particles, Particle::p, partCfg, ParticleProperties::q, time_step, updatePartCfg(), ParticleMomentum::v, and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_activate	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 2040 of file statistics_tcl.c.

References analyze_activate(), analyze_append(), ARG0_IS_I, i, n_configs, n_part_conf, n_total_particles, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_aggregation	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 758 of file statistics_tcl.c.

References aggregation(), ARG_IS_D, ARG_IS_I, cell_structure, CELL_STRUCTURE_DOMDEC, free, i, malloc, max_cut_nonbonded, n_molecules, n_nodes, and CellStructure::type.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_and_print_dipole	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 2276 of file statistics_tcl.c.

References ERROR_SPRINTF, i, n_total_particles, ParticlePosition::p, Particle::p, partCfg, ParticleProperties::q, Particle::r, runtime_error(), sortPartCfg(), updatePartCfg(), and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

int tclcommand_analyze_parse_and_print_energy	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)

write out energy.

See energy_tcl.c

Definition at line 123 of file energy_tcl.c.

References ARG0_IS_S, ARG1_IS_I, ARG_IS_I, Observable_stat::coulomb, Observable_stat::data, Observable_stat::dipolar, DoubleList::e, i, init_energies(), Observable_stat::init_status, master_energy_calc(), DoubleList::n, n_bonded_ia, Observable_stat::n_coulomb, Observable_stat::n_dipolar, n_particle_types, n_total_particles, obsstat_bonded(), obsstat_nonbonded(), tclcommand_analyze_print_all(), and total_energy.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_and_print_energy_kinetic	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 2364 of file statistics_tcl.c.

References ARG0_IS_I, i, n_total_particles, partCfg, PMASS, sqrlen(), time_step, updatePartCfg(), and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_and_print_momentum	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 2125 of file statistics_tcl.c.

References ARG0_IS_S, momentum(), momentum_calc(), and mpi_gather_stats().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_angularmomentum	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 939 of file statistics_tcl.c.

References angularmomentum(), and ARG0_IS_I.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_append	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1885 of file statistics_tcl.c.

References analyze_append(), n_configs, n_part_conf, n_total_particles, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_bilayer_density_profile	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 578 of file statistics_tcl.c.

References alloc_doublelist(), ARG0_IS_D, ARG0_IS_I, ARG0_IS_INTLIST, ARG0_IS_S, ARG_IS_D, bilayer_density_profile(), bilayer_density_profile_sphere(), DoubleList::e, free, i, init_doublelist(), init_intlist(), malloc, IntList::max, IntList::n, realloc_doublelist(), realloc_intlist(), xdir, ydir, and zdir.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_bilayer_set	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 369 of file statistics_tcl.c.

References ARG0_IS_S, ARG_IS_D, ARG_IS_I, map_to_2dgrid(), mode_grid_3d, mode_grid_changed, STAT_TRACE, stray_cut_off, and this_node.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_cell_gpb	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1260 of file statistics_tcl.c.

References ARG_IS_D, ARG_IS_I, and calc_cell_gpb().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_centermass	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 913 of file statistics_tcl.c.

References ARG0_IS_I, and centermass().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_cluster_size_dist	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 967 of file statistics_tcl.c.

References ARG0_IS_I, ARG1_IS_D, i, mark_neighbours(), n_total_particles, partCfg, updatePartCfg(), and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_configs	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1995 of file statistics_tcl.c.

References analyze_configs(), ARG0_IS_I, ARG_IS_D, configs, free, i, malloc, n_configs, and n_part_conf.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_density_profile_av	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1636 of file statistics_tcl.c.

References ARG0_IS_I, ARG1_IS_D, box_l, density_profile_av(), free, i, malloc, n_configs, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_diffusion_profile	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1704 of file statistics_tcl.c.

References ARG0_IS_D, ARG0_IS_I, ARG1_IS_D, box_l, calc_diffusion_profile(), free, i, malloc, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_distribution	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1344 of file statistics_tcl.c.

References ARG0_IS_D, ARG0_IS_I, ARG0_IS_INTLIST, ARG1_IS_INTLIST, calc_part_distribution(), IntList::e, free, i, init_intlist(), malloc, IntList::max, min_box_l, n_total_particles, updatePartCfg(), and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_distto	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1226 of file statistics_tcl.c.

References distto(), n_total_particles, and tclcommand_analyze_parse_reference_point().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_find_principal_axis	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1127 of file statistics_tcl.c.

References ARG0_IS_I, calc_eigenvalues_3x3(), calc_eigenvector_3x3(), and momentofinertiamatrix().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_get_folded_positions	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 187 of file statistics_tcl.c.

References analyze_fold_molecules(), ARG0_IS_S, ARG_IS_D, ERROR_SPRINTF, fold_position(), freePartCfg(), i, malloc, n_total_particles, ParticlePosition::p, partCfg, Particle::r, runtime_error(), sortPartCfg(), STAT_TRACE, this_node, updatePartCfg(), and WITH_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_get_lipid_orients	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 271 of file statistics_tcl.c.

References IntList::e, get_lipid_orients(), i, init_intlist(), n_molecules, realloc_intlist(), STAT_TRACE, this_node, xdir, ydir, and zdir.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_gyration_tensor	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1070 of file statistics_tcl.c.

References ARG0_IS_I, calc_gyration_tensor(), free, and n_particle_types.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_lipid_orient_order	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 703 of file statistics_tcl.c.

References ARG0_IS_S, free, i, malloc, n_molecules, n_total_particles, and orient_order().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_mindist	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 872 of file statistics_tcl.c.

References ARG0_IS_INTLIST, ARG1_IS_INTLIST, init_intlist(), mindist(), and n_total_particles.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_modes2d	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 303 of file statistics_tcl.c.

References FFTW_IMAG, FFTW_REAL, free, i, malloc, mode_grid_3d, modes2d(), n_total_particles, STAT_TRACE, this_node, xdir, ydir, and zdir.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_mol	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 2067 of file statistics_tcl.c.

References ARG0_IS_I, ARG0_IS_S, Molecule::fav, Molecule::favcounter, i, n_molecules, and topology.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_momentofinertiamatrix	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1043 of file statistics_tcl.c.

References ARG0_IS_I, and momentofinertiamatrix().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_MSD	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 2311 of file statistics_tcl.c.

References ARG0_IS_I, ARG1_IS_I, n_configs, and tclcommand_analyze_print_MSD().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_nbhood	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1159 of file statistics_tcl.c.

References ARG0_IS_D, ARG0_IS_S, ARG_IS_I, IntList::e, i, IntList::n, n_total_particles, nbhood(), realloc_intlist(), tclcommand_analyze_parse_reference_point(), updatePartCfg(), and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_push	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1904 of file statistics_tcl.c.

References analyze_append(), analyze_push(), analyze_remove(), ARG0_IS_I, i, n_configs, n_part_conf, n_total_particles, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_radial_density_map	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 406 of file statistics_tcl.c.

References alloc_doublelist(), alloc_intlist(), ARG_IS_D, ARG_IS_I, ARG_IS_INTLIST, calc_radial_density_map(), IntList::e, DoubleList::e, free, i, init_doublelist(), init_intlist(), malloc, IntList::max, IntList::n, realloc_doublelist(), and realloc_intlist().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_rdf	(	Tcl_Interp *	interp,
		int	average,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1478 of file statistics_tcl.c.

References ARG0_IS_D, ARG0_IS_I, ARG0_IS_INTLIST, ARG1_IS_INTLIST, calc_rdf(), calc_rdf_adress(), calc_rdf_av(), calc_rdf_intermol_av(), IntList::e, free, i, init_intlist(), malloc, IntList::max, min_box_l, n_configs, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_reference_point	(	Tcl_Interp *	interp,
		int *	argc,
		char ***	argv,
		double	pos[3],
		int *	pid
	)		[static]

Parses a reference point, i.e.

either three doubles representing a position, or a particle id.

Definition at line 75 of file statistics_tcl.c.

References free_particle(), get_particle_data(), ParticlePosition::p, and Particle::r.

Referenced by tclcommand_analyze_parse_distto(), and tclcommand_analyze_parse_nbhood().

static int tclcommand_analyze_parse_remove	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1957 of file statistics_tcl.c.

References analyze_remove(), ARG0_IS_I, i, n_configs, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_replace	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1930 of file statistics_tcl.c.

References analyze_append(), analyze_replace(), ARG0_IS_I, i, n_configs, n_part_conf, n_total_particles, and sortPartCfg().

Referenced by tclcommand_analyze().

int tclcommand_analyze_parse_set	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)

Set the topology.

See topology_tcl.c

Definition at line 245 of file topology_tcl.c.

References ARG0_IS_S, tclcommand_analyze_parse_generic_structure(), tclcommand_analyze_set_parse_chain_topology(), tclcommand_analyze_set_parse_topo_part_sync(), tclcommand_analyze_set_parse_trapmol(), and tclcommand_analyze_set_print_all().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_stored	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1981 of file statistics_tcl.c.

References n_configs.

Referenced by tclcommand_analyze().

int tclcommand_analyze_parse_structurefactor	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)

Definition at line 1604 of file statistics_tcl.c.

References ARG0_IS_I, ARG1_IS_I, box_l, calc_structurefactor(), free, i, PI, updatePartCfg(), and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_vanhove	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1763 of file statistics_tcl.c.

References ARG0_IS_D, ARG0_IS_I, calc_vanhove(), free, i, malloc, n_configs, and sortPartCfg().

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_vel_distr	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Definition at line 1434 of file statistics_tcl.c.

References ARG0_IS_I, ARG1_IS_I, ARG_IS_D, max(), tclcommand_analyze_print_vel_distr(), updatePartCfg(), and WITHOUT_BONDS.

Referenced by tclcommand_analyze().

static int tclcommand_analyze_parse_Vkappa	(	Tcl_Interp *	interp,
		int	argc,
		char **	argv
	)		[static]

Has something to do with computing compressibility from volume fluctuations.

Docs missing.

Definition at line 1310 of file statistics_tcl.c.

References ARG0_IS_S, ARG_IS_D, box_l, SQR(), and Vkappa.

Referenced by tclcommand_analyze().

double tclcommand_analyze_print_MSD	(	Tcl_Interp *	interp,
		int	type_m,
		int	n_time_steps,
		int	n_conf
	)

return the approx diffusion constant of a special type of particle FIXME: this is not a smart way to compute D (very error-prone)!

Parameters:

interp	TCL interpreter handle
type_m	type of the particle, -1 for all
n_time_steps	number of timestep between saved configurations
n_conf	number of saved contributions taken into account

Definition at line 2216 of file statistics_tcl.c.

References centermass_conf(), configs, distance2(), i, n_configs, n_total_particles, partCfg, sortPartCfg(), and time_step.

Referenced by tclcommand_analyze_parse_MSD().

void tclcommand_analyze_print_vel_distr	(	Tcl_Interp *	interp,
		int	type,
		int	bins,
		double	given_max
	)

Definition at line 113 of file statistics_tcl.c.

References centermass_vel(), i, Particle::m, max(), n_total_particles, partCfg, time_step, and ParticleMomentum::v.

Referenced by tclcommand_analyze_parse_vel_distr().

---

Variable Documentation

Vkappa_struct Vkappa = { 0.0, 0.0, 0.0 }

Definition at line 64 of file statistics_tcl.c.

Referenced by tclcommand_analyze_parse_Vkappa().