energy.c File Reference

Implementation of energy.h. More...

#include "energy.h"
#include "cells.h"
#include "integrate.h"
#include "initialize.h"
#include "domain_decomposition.h"
#include "nsquare.h"
#include "layered.h"
#include "elc.h"
#include "magnetic_non_p3m_methods.h"
#include "mdlc_correction.h"

Include dependency graph for energy.c:

Go to the source code of this file.

Functions
void	calc_long_range_energies ()
	Calculate long range energies (P3M, MMM2d...).
void	energy_calc (double *result)
	parallel energy calculation.
void	init_energies (Observable_stat *stat)
	allocate energy arrays and initialize with zero
void	master_energy_calc ()
	on the master node: calc energies only if necessary
Variables
Observable_stat	energy = {0, {NULL,0,0}, 0,0,0}
Observable_stat	total_energy = {0, {NULL,0,0}, 0,0,0}

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Detailed Description

Implementation of energy.h.

Definition in file energy.c.

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Function Documentation

void calc_long_range_energies

(

)

Calculate long range energies (P3M, MMM2d...).

Definition at line 83 of file energy.c.

References add_mdlc_energy_corrections(), Observable_stat::coulomb, coulomb, COULOMB_ELC_P3M, COULOMB_MAGGS, COULOMB_MMM2D, COULOMB_P3M, dawaanr_calculations(), ELC_struct::dielectric_contrast_on, Observable_stat::dipolar, DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA, DIPOLAR_DS, DIPOLAR_MDLC_DS, DIPOLAR_MDLC_P3M, DIPOLAR_P3M, Coulomb_parameters::Dmethod, dp3m_calc_kspace_forces(), dp3m_dipole_assign(), ELC_energy(), ELC_p3m_charge_assign_both(), ELC_p3m_charge_assign_image(), ELC_P3M_dielectric_layers_energy_self(), ELC_P3M_modify_p3m_sums_both(), ELC_P3M_modify_p3m_sums_image(), elc_params, maggs_electric_energy(), magnetic_dipolar_direct_sum_calculations(), Coulomb_parameters::method, MMM2D_dielectric_layers_energy_contribution(), MMM2D_far_energy(), p3m_calc_kspace_forces(), and p3m_charge_assign().

Referenced by energy_calc().

void energy_calc

(

double *

result

)

parallel energy calculation.

Parameters:

result

non-zero only on master node; will contain the cumulative over all nodes.

Definition at line 47 of file energy.c.

References build_verlet_lists(), calc_long_range_energies(), calculate_link_cell_energies(), calculate_verlet_energies(), cell_structure, CELL_STRUCTURE_DOMDEC, CELL_STRUCTURE_LAYERED, CELL_STRUCTURE_NSQUARE, check_obs_calc_initialized(), comm_cart, Observable_stat::data, dd, DoubleList::e, init_energies(), layered_calculate_energies(), MPI_DOUBLE, MPI_Reduce(), MPI_SUM, DoubleList::n, nsq_calculate_energies(), on_observable_calc(), rebuild_verletlist, time_step, CellStructure::type, and DomainDecomposition::use_vList.

Referenced by mpi_gather_stats(), and mpi_gather_stats_slave().

void init_energies

(

Observable_stat *

stat

)

allocate energy arrays and initialize with zero

Definition at line 160 of file energy.c.

References coulomb, COULOMB_ELC_P3M, COULOMB_NONE, COULOMB_P3M, DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA, DIPOLAR_DS, DIPOLAR_MDLC_DS, DIPOLAR_MDLC_P3M, DIPOLAR_NONE, DIPOLAR_P3M, Coulomb_parameters::Dmethod, Observable_stat::init_status, Coulomb_parameters::method, n_bonded_ia, n_particle_types, and obsstat_realloc_and_clear().

Referenced by energy_calc(), hamiltonian_calc(), and tclcommand_analyze_parse_and_print_energy().

void master_energy_calc

(

)

on the master node: calc energies only if necessary

Definition at line 201 of file energy.c.

References Observable_stat::data, DoubleList::e, Observable_stat::init_status, and mpi_gather_stats().

Referenced by hamiltonian_calc(), and tclcommand_analyze_parse_and_print_energy().

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Variable Documentation

Observable_stat energy = {0, {NULL,0,0}, 0,0,0}

Definition at line 35 of file energy.c.

Referenced by add_constraints_energy(), fene_pair_energy(), get_DLC_dipolar(), get_DLC_energy_dipolar(), and subt_lj_pair_energy().

Observable_stat total_energy = {0, {NULL,0,0}, 0,0,0}

Definition at line 36 of file energy.c.

Referenced by hamiltonian_calc(), invalidate_obs(), tclcommand_analyze_parse_and_print_energy(), and tclcommand_analyze_print_all().