StepSystem_t Struct Reference

Provides system data through callback. More...

#include <step.h>

List of all members.

Public Attributes
double	kinetic_energy
double	temperature
MD_Dvec	linear_momentum
MD_Dvec	angular_momentum
double	kinetic_virial [9]
double	potential_energy
double	shadow_energy [STEP_SHADOW_MAXINDEX]
double	nh_extended_energy
double	nh_friction_coef
double	nh_log_s
double	drude_com_energy
double	drude_bond_energy
double	drude_extended_energy
double	drude_com_temperature
double	drude_bond_temperature
MD_Dvec *	force
MD_Dvec *	vel
MD_Dvec *	pos
int32	stepnum
int32	ndegfreedom
int32	nfixedatoms
int32	nrigidwaters

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Detailed Description

Provides system data through callback.

These should be read from, not written to.

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Member Data Documentation

MD_Dvec StepSystem_t::angular_momentum

Angular momentum of system.

double StepSystem_t::drude_bond_energy

Drude energy for bond displacement degrees.

double StepSystem_t::drude_bond_temperature

Drude temperature for bond displacement degrees.

double StepSystem_t::drude_com_energy

Drude energy for COM degrees.

double StepSystem_t::drude_com_temperature

Drude temperature for COM degrees.

double StepSystem_t::drude_extended_energy

Drude extended energy, a conserved quantity.

MD_Dvec* StepSystem_t::force

Contains most recent force evaluation.

double StepSystem_t::kinetic_energy

Kinetic energy of system (kcal/mol).

double StepSystem_t::kinetic_virial[9]

Kinetic contribution to the pressure virial.

MD_Dvec StepSystem_t::linear_momentum

Linear momentum of system.

int32 StepSystem_t::ndegfreedom

Number of degrees of freedom determined by method and options. (Is 3N for a system with no constraints, less 3 for zero linear momentum or less 3 times number of fixed atoms or less 3 times number of rigid water molecules.)

int32 StepSystem_t::nfixedatoms

Number of fixed atoms, indicated by status flag; this remains zero unless STEP_FIXEDATOMS option is enabled.

double StepSystem_t::nh_extended_energy

Nose-Hoover extended energy, a conserved quantity.

double StepSystem_t::nh_friction_coef

Nose-Hoover friction coefficient.

double StepSystem_t::nh_log_s

Nose-Hoover log(s).

int32 StepSystem_t::nrigidwaters

Number of rigid waters, indicated by status flag.

MD_Dvec* StepSystem_t::pos

System positions.

double StepSystem_t::potential_energy

Potential energy from most recent force evaluation (kcal/mol).

double StepSystem_t::shadow_energy[STEP_SHADOW_MAXINDEX]

Shadow energy of system (kcal/mol), very well-conserved.

int32 StepSystem_t::stepnum

The current step number.

double StepSystem_t::temperature

Temperature of system (K).

MD_Dvec* StepSystem_t::vel

System velocities.

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The documentation for this struct was generated from the following file:

• step/step.h

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