tinker9/energy_8h_source.html

#pragma once

#include "ff/atom.h"

#include "ff/box.h"

#include "ff/egvop.h"

#include "ff/energybuffer.h"

#include "ff/timescale.h"

#include "tool/darray.h"


namespace tinker {


void energy_core(int vers, unsigned tsflag, const TimeScaleConfig& tsconfig);


void energy(int vers);


void energy(int vers, unsigned tsflag, const TimeScaleConfig& tsconfig);


void energyData(RcOp);


bool useEnergyVdw();


bool useEnergyElec();


void egvData(RcOp);


//====================================================================//

//                                                                    //

//                          Global Variables                          //

//                                                                    //

//====================================================================//


TINKER_EXTERN grad_prec* gx;

TINKER_EXTERN grad_prec* gy;

TINKER_EXTERN grad_prec* gz;


TINKER_EXTERN grad_prec* gx_vdw;

TINKER_EXTERN grad_prec* gy_vdw;

TINKER_EXTERN grad_prec* gz_vdw;


TINKER_EXTERN grad_prec* gx_elec;

TINKER_EXTERN grad_prec* gy_elec;

TINKER_EXTERN grad_prec* gz_elec;


TINKER_EXTERN EnergyBuffer eng_buf;

TINKER_EXTERN EnergyBuffer eng_buf_vdw;

TINKER_EXTERN EnergyBuffer eng_buf_elec;


TINKER_EXTERN VirialBuffer vir_buf;

TINKER_EXTERN VirialBuffer vir_buf_vdw;

TINKER_EXTERN VirialBuffer vir_buf_elec;


TINKER_EXTERN energy_prec esum;

TINKER_EXTERN energy_prec energy_valence;

TINKER_EXTERN energy_prec energy_vdw;

TINKER_EXTERN energy_prec energy_elec;


TINKER_EXTERN virial_prec vir[9];

TINKER_EXTERN virial_prec virial_valence[9];

TINKER_EXTERN virial_prec virial_vdw[9];

TINKER_EXTERN virial_prec virial_elec[9];


}

TINKER_EXTERN
#define TINKER_EXTERN
Definition: macro.h:108

tinker::gy
grad_prec * gy
Gradient of valence terms; also works as total gradient array.

tinker::vir_buf_elec
VirialBuffer vir_buf_elec
Virial buffer for the electrostatic terms.

tinker::vir_buf_vdw
VirialBuffer vir_buf_vdw
Virial buffer for the vdw terms.

tinker::energy_core
void energy_core(int vers, unsigned tsflag, const TimeScaleConfig &tsconfig)

tinker::TimeScaleConfig
std::map< std::string, int > TimeScaleConfig
Definition: timescale.h:40

tinker::energyData
void energyData(RcOp)
Entry point to the setup functions of all the potential energy terms.

tinker::eng_buf
EnergyBuffer eng_buf
Energy buffer for the valence terms.

tinker::energy_elec
energy_prec energy_elec
Total electrostatic energy.

tinker::gx_elec
grad_prec * gx_elec
Gradient of electrostatic terms.

tinker::useEnergyElec
bool useEnergyElec()
Logical flag for use of electrostatic terms.

tinker::virial_valence
virial_prec virial_valence[9]
Total valence virial tensor.

tinker::energy_vdw
energy_prec energy_vdw
Total vdw energy.

tinker::gy_vdw
grad_prec * gy_vdw
Gradient of VDW, repulsion, dispersion, etc. terms.

tinker::energy
void energy(int vers)

tinker::eng_buf_elec
EnergyBuffer eng_buf_elec
Energy buffer for the electrostatic terms.

tinker::esum
energy_prec esum
Total potential energy.

tinker::gz_vdw
grad_prec * gz_vdw
Gradient of VDW, repulsion, dispersion, etc. terms.

tinker::energy_valence
energy_prec energy_valence
Total valence energy.

tinker::virial_elec
virial_prec virial_elec[9]
Total electrostatic virial tensor.

tinker::gx_vdw
grad_prec * gx_vdw
Gradient of VDW, repulsion, dispersion, etc. terms.

tinker::gy_elec
grad_prec * gy_elec
Gradient of electrostatic terms.

tinker::eng_buf_vdw
EnergyBuffer eng_buf_vdw
Energy buffer for the vdw terms.

tinker::useEnergyVdw
bool useEnergyVdw()
Logical flag for use of VDW, repulsion, dispersion, etc. terms.

tinker::virial_vdw
virial_prec virial_vdw[9]
Total vdw virial tensor.

tinker::vir
virial_prec vir[9]
Total potential virial tensor.

tinker::egvData
void egvData(RcOp)
Sets up data on device.

tinker::gx
grad_prec * gx
Gradient of valence terms; also works as total gradient array.

tinker::gz_elec
grad_prec * gz_elec
Gradient of electrostatic terms.

tinker::vir_buf
VirialBuffer vir_buf
Virial buffer for the valence terms.

tinker::gz
grad_prec * gz
Gradient of valence terms; also works as total gradient array.

tinker::EnergyBuffer
EnergyBufferTraits::type * EnergyBuffer
Definition: energybuffer.h:93

tinker::VirialBuffer
VirialBufferTraits::type(* VirialBuffer)[VirialBufferTraits::value]
Definition: energybuffer.h:94

tinker::virial_prec
mixed virial_prec
Definition: precision.h:98

tinker::grad_prec
fixed grad_prec
Definition: precision.h:103

tinker::energy_prec
mixed energy_prec
Floating-point type for total energies.
Definition: precision.h:97

tinker::ResourceOperation
ResourceOperation
Definition: rcman.h:46

tinker
Definition: testrt.h:9