statistics_molecule.h File Reference

This file contains the code for statistics on the data using the molecule information set with analyse set, as it is described in the file topology.h. More...

#include "utils.h"
#include "statistics.h"
#include "topology.h"

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Functions
int	analyze_fold_molecules (float *coord, double shift[3])
	Using the topology information stored in topology::topology this routine foldes all particles belonging to a molecule such that the center of mass of the molecule is inside the simulation box.
void	calc_mol_center_of_mass (Molecule mol, double com[3])
	Incorporates mass of each particle.
void	mol_center_of_mass_ (Molecule mol, double com[3])

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Detailed Description

This file contains the code for statistics on the data using the molecule information set with analyse set, as it is described in the file topology.h.

Definition in file statistics_molecule.h.

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Function Documentation

int analyze_fold_molecules	(	float *	coord,
		double	shift[3]
	)

Using the topology information stored in topology::topology this routine foldes all particles belonging to a molecule such that the center of mass of the molecule is inside the simulation box.

Parameters:

coord	is an array specifying the full coordinates of all particles. Particles must be stored in particle ID order in this array.
shift	is a vector specifying a shift for the entire system coordinates that is applied prior to folding: This is used for visualization purposes.

Definition at line 30 of file statistics_molecule.c.

References box_l, box_l_i, calc_mol_center_of_mass(), IntList::e, ERROR_SPRINTF, ES_DOUBLE_SPACE, ES_ERROR, ES_INTEGER_SPACE, ES_OK, i, IntList::n, n_molecules, Molecule::part, PERIODIC, runtime_error(), sortPartCfg(), and topology.

Referenced by tclcommand_analyze_parse_get_folded_positions(), and tclcommand_imd_parse_pos().

void calc_mol_center_of_mass	(	Molecule	mol,
		double	com[3]
	)

Incorporates mass of each particle.

Definition at line 97 of file statistics_molecule.c.

References IntList::e, i, IntList::n, Particle::p, Molecule::part, partCfg, and PMASS.

Referenced by analyze_fold_molecules(), and calc_mol_gyr_radius2().

void mol_center_of_mass_	(	Molecule	mol,
		double	com[3]
	)