Structure used only in the pressure and stress tensor calculation to distinguish non-bonded intra- and inter- molecular contributions. More...

#include <statistics.h>

Collaboration diagram for Observable_stat_non_bonded:

[legend]

Data Fields
int	init_status_nb
	Status flag for observable calculation.
DoubleList	data_nb
	Array for observables on each node.
int	n_nonbonded
	number of non bonded interactions
double *	non_bonded_intra
	start of observables for non-bonded intramolecular interactions.
double *	non_bonded_inter
	start of observables for non-bonded intermolecular interactions.
int	chunk_size_nb
	number of doubles per data item

Detailed Description

Structure used only in the pressure and stress tensor calculation to distinguish non-bonded intra- and inter- molecular contributions.

Definition at line 68 of file statistics.h.

Field Documentation

int Observable_stat_non_bonded::chunk_size_nb

number of doubles per data item

Definition at line 86 of file statistics.h.

Referenced by obsstat_nonbonded_inter(), obsstat_nonbonded_intra(), and obsstat_realloc_and_clear_non_bonded().

DoubleList Observable_stat_non_bonded::data_nb

Array for observables on each node.

Definition at line 75 of file statistics.h.

Referenced by master_pressure_calc(), obsstat_realloc_and_clear_non_bonded(), and pressure_calc().

int Observable_stat_non_bonded::init_status_nb

Status flag for observable calculation.

For 'analyze energy': 0 re-initialize observable struct, else every thing is fine, calculation can start. For 'analyze pressure' and 'analyze p_inst': 0 or !(1+v_comp) re-initialize, else all OK.

Definition at line 72 of file statistics.h.

Referenced by init_p_tensor_non_bonded(), init_virials_non_bonded(), and master_pressure_calc().

int Observable_stat_non_bonded::n_nonbonded

number of non bonded interactions

Definition at line 78 of file statistics.h.

Referenced by obsstat_realloc_and_clear_non_bonded().

double* Observable_stat_non_bonded::non_bonded_inter

start of observables for non-bonded intermolecular interactions.

Definition at line 83 of file statistics.h.

Referenced by obsstat_nonbonded_inter(), and obsstat_realloc_and_clear_non_bonded().

double* Observable_stat_non_bonded::non_bonded_intra

start of observables for non-bonded intramolecular interactions.