resolve unused parameter warnings in USER-ATC package
This commit is contained in:
@ -1693,7 +1693,7 @@ namespace ATC {
|
|||||||
extrinsicModelManager_.construct_transfers();
|
extrinsicModelManager_.construct_transfers();
|
||||||
}
|
}
|
||||||
//--------------------------------------------------
|
//--------------------------------------------------
|
||||||
void ATC_Coupling::delete_mass_mat_time_filter(FieldName thisField)
|
void ATC_Coupling::delete_mass_mat_time_filter(FieldName /* thisField */)
|
||||||
{
|
{
|
||||||
}
|
}
|
||||||
//--------------------------------------------------
|
//--------------------------------------------------
|
||||||
|
|||||||
@ -131,7 +131,7 @@ namespace ATC {
|
|||||||
virtual void initialize_mesh_data(void);
|
virtual void initialize_mesh_data(void);
|
||||||
|
|
||||||
// public for FieldIntegrator
|
// public for FieldIntegrator
|
||||||
bool source_atomic_quadrature(FieldName field)
|
bool source_atomic_quadrature(FieldName /* field */)
|
||||||
{ return (sourceIntegration_ == FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE); }
|
{ return (sourceIntegration_ == FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE); }
|
||||||
ATC::IntegrationDomainType source_integration()
|
ATC::IntegrationDomainType source_integration()
|
||||||
{ return sourceIntegration_; }
|
{ return sourceIntegration_; }
|
||||||
|
|||||||
@ -319,7 +319,7 @@ namespace ATC {
|
|||||||
// modify
|
// modify
|
||||||
// parses inputs and modifies state of the filter
|
// parses inputs and modifies state of the filter
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool ATC_CouplingMomentumEnergy::modify(int narg, char **arg)
|
bool ATC_CouplingMomentumEnergy::modify(int /* narg */, char ** /* arg */)
|
||||||
{
|
{
|
||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|||||||
@ -140,9 +140,9 @@ namespace ATC {
|
|||||||
/** compute scalar for output */
|
/** compute scalar for output */
|
||||||
virtual double compute_scalar() {return 0.;}
|
virtual double compute_scalar() {return 0.;}
|
||||||
/** compute vector for output */
|
/** compute vector for output */
|
||||||
virtual double compute_vector(int n) {return 0.;}
|
virtual double compute_vector(int /* n */) {return 0.;}
|
||||||
/** compute vector for output */
|
/** compute vector for output */
|
||||||
virtual double compute_array(int irow, int icol) {return 0.;};
|
virtual double compute_array(int /* irow */, int /* icol */) {return 0.;};
|
||||||
int scalar_flag() const {return scalarFlag_;}
|
int scalar_flag() const {return scalarFlag_;}
|
||||||
int vector_flag() const {return vectorFlag_;}
|
int vector_flag() const {return vectorFlag_;}
|
||||||
int size_vector() const {return sizeVector_;}
|
int size_vector() const {return sizeVector_;}
|
||||||
@ -398,8 +398,8 @@ namespace ATC {
|
|||||||
// /** determine weighting method for atomic integration */
|
// /** determine weighting method for atomic integration */
|
||||||
// void compute_consistent_md_mass_matrix(const SPAR_MAT & shapeFunctionMatrix,
|
// void compute_consistent_md_mass_matrix(const SPAR_MAT & shapeFunctionMatrix,
|
||||||
// SPAR_MAT & mdMassMatrix);
|
// SPAR_MAT & mdMassMatrix);
|
||||||
virtual void compute_md_mass_matrix(FieldName thisField,
|
virtual void compute_md_mass_matrix(FieldName /* thisField */,
|
||||||
DIAG_MAT & massMat) {};
|
DIAG_MAT & /* massMat */) {};
|
||||||
/** access to md mass matrices */
|
/** access to md mass matrices */
|
||||||
|
|
||||||
DIAG_MAN &mass_mat_md_inv(FieldName thisField)
|
DIAG_MAN &mass_mat_md_inv(FieldName thisField)
|
||||||
|
|||||||
@ -1658,7 +1658,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
//--------------------------------------------------------------------
|
//--------------------------------------------------------------------
|
||||||
void ATC_Transfer::compute_vacancy_concentration(DENS_MAT & Cv,
|
void ATC_Transfer::compute_vacancy_concentration(DENS_MAT & Cv,
|
||||||
const DENS_MAT & H, const DENS_MAT & rhoN)
|
const DENS_MAT & H, const DENS_MAT & /* rhoN */)
|
||||||
{
|
{
|
||||||
int * type = lammpsInterface_->atom_type();
|
int * type = lammpsInterface_->atom_type();
|
||||||
DENS_MAT new_rho(nNodes_,1);
|
DENS_MAT new_rho(nNodes_,1);
|
||||||
|
|||||||
@ -54,7 +54,7 @@ namespace ATC {
|
|||||||
|
|
||||||
//-------------------------------------------------------------------
|
//-------------------------------------------------------------------
|
||||||
void ATC_TransferPartitionOfUnity::compute_projection(
|
void ATC_TransferPartitionOfUnity::compute_projection(
|
||||||
const DENS_MAT & atomData, DENS_MAT & nodeData)
|
const DENS_MAT & /* atomData */, DENS_MAT & /* nodeData */)
|
||||||
{
|
{
|
||||||
throw ATC_Error("unimplemented function");
|
throw ATC_Error("unimplemented function");
|
||||||
}
|
}
|
||||||
|
|||||||
@ -158,7 +158,7 @@ namespace ATC {
|
|||||||
// parses and adjusts controller state based on
|
// parses and adjusts controller state based on
|
||||||
// user input, in the style of LAMMPS user input
|
// user input, in the style of LAMMPS user input
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool AtomicRegulator::modify(int narg, char **arg)
|
bool AtomicRegulator::modify(int /* narg */, char **arg)
|
||||||
{
|
{
|
||||||
bool foundMatch = false;
|
bool foundMatch = false;
|
||||||
|
|
||||||
|
|||||||
@ -90,7 +90,7 @@ namespace ATC {
|
|||||||
|
|
||||||
/** add output information */
|
/** add output information */
|
||||||
virtual void output(OUTPUT_LIST & outputData) const;
|
virtual void output(OUTPUT_LIST & outputData) const;
|
||||||
virtual double compute_vector(int n) const {return 0;}
|
virtual double compute_vector(int /* n */) const {return 0;}
|
||||||
|
|
||||||
/** final work at the end of a run */
|
/** final work at the end of a run */
|
||||||
virtual void finish();
|
virtual void finish();
|
||||||
@ -123,14 +123,15 @@ namespace ATC {
|
|||||||
virtual void pack_fields(RESTART_LIST & data);
|
virtual void pack_fields(RESTART_LIST & data);
|
||||||
|
|
||||||
/** thermo output */
|
/** thermo output */
|
||||||
virtual int size_vector(int s) const {return 0;};
|
virtual int size_vector(int /* s */) const {return 0;};
|
||||||
|
|
||||||
// coupling to FE state
|
// coupling to FE state
|
||||||
/** FE state variable regulator is applied to */
|
/** FE state variable regulator is applied to */
|
||||||
virtual RegulatorTargetType regulator_target() const {return regulatorTarget_;};
|
virtual RegulatorTargetType regulator_target() const {return regulatorTarget_;};
|
||||||
/** type of boundary coupling */
|
/** type of boundary coupling */
|
||||||
//TEMP_JAT field variable should be removed
|
//TEMP_JAT field variable should be removed
|
||||||
virtual RegulatorCouplingType coupling_mode(const FieldName field=NUM_TOTAL_FIELDS) const {return couplingMode_;};
|
virtual RegulatorCouplingType coupling_mode(const FieldName /* field */) const {return couplingMode_;};
|
||||||
|
virtual RegulatorCouplingType coupling_mode() const {return couplingMode_;};
|
||||||
/** compute the thermal boundary flux, must be consistent with regulator */
|
/** compute the thermal boundary flux, must be consistent with regulator */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields);
|
virtual void compute_boundary_flux(FIELDS & fields);
|
||||||
/** add contributions (if any) to the finite element right-hand side */
|
/** add contributions (if any) to the finite element right-hand side */
|
||||||
@ -140,7 +141,7 @@ namespace ATC {
|
|||||||
/** returns a pointer to the DENS_MAN associated with the tag, creates a new data member if necessary */
|
/** returns a pointer to the DENS_MAN associated with the tag, creates a new data member if necessary */
|
||||||
DENS_MAN * regulator_data(const std::string tag, int nCols);
|
DENS_MAN * regulator_data(const std::string tag, int nCols);
|
||||||
/** can externally set regulator dynamic contributions */
|
/** can externally set regulator dynamic contributions */
|
||||||
virtual void reset_lambda_contribution(const DENS_MAT & target, const FieldName field) {};
|
virtual void reset_lambda_contribution(const DENS_MAT & /* target */, const FieldName /* field */) {};
|
||||||
virtual void reset_lambda_contribution(const DENS_MAT & target) { reset_lambda_contribution(target,NUM_TOTAL_FIELDS); }
|
virtual void reset_lambda_contribution(const DENS_MAT & target) { reset_lambda_contribution(target,NUM_TOTAL_FIELDS); }
|
||||||
/** returns a const pointer to the DENS_MAN associated with the tag, or NULL */
|
/** returns a const pointer to the DENS_MAN associated with the tag, or NULL */
|
||||||
const DENS_MAN * regulator_data(const std::string tag) const;
|
const DENS_MAN * regulator_data(const std::string tag) const;
|
||||||
@ -291,29 +292,29 @@ namespace ATC {
|
|||||||
virtual void reset_nlocal(){};
|
virtual void reset_nlocal(){};
|
||||||
|
|
||||||
/** set up atom to material identification */
|
/** set up atom to material identification */
|
||||||
virtual void reset_atom_materials(const Array<int> & elementToMaterialMap,
|
virtual void reset_atom_materials(const Array<int> & /* elementToMaterialMap */,
|
||||||
const MatrixDependencyManager<DenseMatrix, int> * atomElement){};
|
const MatrixDependencyManager<DenseMatrix, int> * /* atomElement */){};
|
||||||
|
|
||||||
/** applies regulator to atoms in the pre-predictor phase */
|
/** applies regulator to atoms in the pre-predictor phase */
|
||||||
virtual void apply_pre_predictor(double dt){};
|
virtual void apply_pre_predictor(double /* dt */){};
|
||||||
|
|
||||||
/** applies regulator to atoms in the mid-predictor phase */
|
/** applies regulator to atoms in the mid-predictor phase */
|
||||||
virtual void apply_mid_predictor(double dt){};
|
virtual void apply_mid_predictor(double /* dt */){};
|
||||||
|
|
||||||
/** applies regulator to atoms in the post-predictor phase */
|
/** applies regulator to atoms in the post-predictor phase */
|
||||||
virtual void apply_post_predictor(double dt){};
|
virtual void apply_post_predictor(double /* dt */){};
|
||||||
|
|
||||||
/** applies regulator to atoms in the pre-corrector phase */
|
/** applies regulator to atoms in the pre-corrector phase */
|
||||||
virtual void apply_pre_corrector(double dt){};
|
virtual void apply_pre_corrector(double /* dt */){};
|
||||||
|
|
||||||
/** applies regulator to atoms in the post-corrector phase */
|
/** applies regulator to atoms in the post-corrector phase */
|
||||||
virtual void apply_post_corrector(double dt){};
|
virtual void apply_post_corrector(double /* dt */){};
|
||||||
|
|
||||||
/** applies regulator to atoms in the pre-corrector phase */
|
/** applies regulator to atoms in the pre-corrector phase */
|
||||||
virtual void apply_pre_force(double dt){};
|
virtual void apply_pre_force(double /* dt */){};
|
||||||
|
|
||||||
/** applies regulator to atoms in the post-corrector phase */
|
/** applies regulator to atoms in the post-corrector phase */
|
||||||
virtual void apply_post_force(double dt){};
|
virtual void apply_post_force(double /* dt */){};
|
||||||
|
|
||||||
/** applies regulator in pre-force phase */
|
/** applies regulator in pre-force phase */
|
||||||
virtual void pre_force(){};
|
virtual void pre_force(){};
|
||||||
@ -328,17 +329,17 @@ namespace ATC {
|
|||||||
virtual void compute_boundary_flux(FIELDS & fields);
|
virtual void compute_boundary_flux(FIELDS & fields);
|
||||||
|
|
||||||
/** add contributions (if any) to the finite element right-hand side */
|
/** add contributions (if any) to the finite element right-hand side */
|
||||||
virtual void add_to_rhs(FIELDS & rhs){};
|
virtual void add_to_rhs(FIELDS & /* rhs */){};
|
||||||
|
|
||||||
/** get data for output */
|
/** get data for output */
|
||||||
virtual void output(OUTPUT_LIST & outputData){};
|
virtual void output(OUTPUT_LIST & /* outputData */){};
|
||||||
virtual double compute_vector(int n) const {return 0;}
|
virtual double compute_vector(int /* n */) const {return 0;}
|
||||||
|
|
||||||
/** final work at the end of a run */
|
/** final work at the end of a run */
|
||||||
virtual void finish(){};
|
virtual void finish(){};
|
||||||
|
|
||||||
/** pack fields for restart */
|
/** pack fields for restart */
|
||||||
virtual void pack_fields(RESTART_LIST & data){};
|
virtual void pack_fields(RESTART_LIST & /* data */){};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
|
|||||||
@ -18,8 +18,8 @@ namespace ATC {
|
|||||||
public:
|
public:
|
||||||
BodyForce() {};
|
BodyForce() {};
|
||||||
virtual ~BodyForce() {};
|
virtual ~BodyForce() {};
|
||||||
virtual bool body_force(const FIELD_MATS &fields,
|
virtual bool body_force(const FIELD_MATS & /* fields */,
|
||||||
DENS_MAT &flux) const { return false; };
|
DENS_MAT & /* flux */) const { return false; };
|
||||||
};
|
};
|
||||||
|
|
||||||
/**
|
/**
|
||||||
@ -49,7 +49,7 @@ namespace ATC {
|
|||||||
class BodyForceElectricField : public BodyForce
|
class BodyForceElectricField : public BodyForce
|
||||||
{
|
{
|
||||||
public:
|
public:
|
||||||
BodyForceElectricField(std::fstream &matfile,std::map<std::string,double> & parameters)
|
BodyForceElectricField(std::fstream & /* matfile */,std::map<std::string,double> & /* parameters */)
|
||||||
{ throw ATC_Error("unimplemented due to issues with accessing electric field"); }
|
{ throw ATC_Error("unimplemented due to issues with accessing electric field"); }
|
||||||
virtual ~BodyForceElectricField() {};
|
virtual ~BodyForceElectricField() {};
|
||||||
virtual bool body_force(const FIELD_MATS &fields,
|
virtual bool body_force(const FIELD_MATS &fields,
|
||||||
|
|||||||
@ -40,7 +40,7 @@ namespace ATC
|
|||||||
|
|
||||||
//! @name Pairwise interaction term and derivatives.
|
//! @name Pairwise interaction term and derivatives.
|
||||||
//@{
|
//@{
|
||||||
virtual double phi (const double &r) const { return 0.0; }
|
virtual double phi (const double & /* r */) const { return 0.0; }
|
||||||
virtual double phi_r (const double &r) const;
|
virtual double phi_r (const double &r) const;
|
||||||
virtual double phi_rr (const double &r) const;
|
virtual double phi_rr (const double &r) const;
|
||||||
virtual double phi_rrr(const double &r) const;
|
virtual double phi_rrr(const double &r) const;
|
||||||
@ -48,11 +48,11 @@ namespace ATC
|
|||||||
|
|
||||||
//! @name Embedding terms. Electron cloud density and embedding functions
|
//! @name Embedding terms. Electron cloud density and embedding functions
|
||||||
//@{
|
//@{
|
||||||
virtual double rho (const double &r) const { return 0.0; }
|
virtual double rho (const double & /* r */) const { return 0.0; }
|
||||||
virtual double rho_r (const double &r) const;
|
virtual double rho_r (const double &r) const;
|
||||||
virtual double rho_rr(const double &r) const;
|
virtual double rho_rr(const double &r) const;
|
||||||
virtual double rho_rrr(const double &r) const;
|
virtual double rho_rrr(const double &r) const;
|
||||||
virtual double F (const double &p) const { return 0.0; }
|
virtual double F (const double & /* p */) const { return 0.0; }
|
||||||
virtual double F_p (const double &p) const;
|
virtual double F_p (const double &p) const;
|
||||||
virtual double F_pp(const double &p) const;
|
virtual double F_pp(const double &p) const;
|
||||||
virtual double F_ppp(const double &p) const;
|
virtual double F_ppp(const double &p) const;
|
||||||
@ -60,7 +60,7 @@ namespace ATC
|
|||||||
|
|
||||||
//! @name Three-body terms and derivatives
|
//! @name Three-body terms and derivatives
|
||||||
//@{
|
//@{
|
||||||
virtual double phi3 (const double &q) const {return 0.0; }
|
virtual double phi3 (const double & /* q */) const {return 0.0; }
|
||||||
virtual double phi3_q (const double &q) const;
|
virtual double phi3_q (const double &q) const;
|
||||||
virtual double phi3_qq(const double &q) const;
|
virtual double phi3_qq(const double &q) const;
|
||||||
//@}
|
//@}
|
||||||
|
|||||||
@ -53,7 +53,7 @@ namespace ATC {
|
|||||||
// parses and adjusts charge regulator state based on
|
// parses and adjusts charge regulator state based on
|
||||||
// user input, in the style of LAMMPS user input
|
// user input, in the style of LAMMPS user input
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool ChargeRegulator::modify(int narg, char **arg)
|
bool ChargeRegulator::modify(int /* narg */, char ** /* arg */)
|
||||||
{
|
{
|
||||||
bool foundMatch = false;
|
bool foundMatch = false;
|
||||||
return foundMatch;
|
return foundMatch;
|
||||||
@ -241,7 +241,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// output
|
// output
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ChargeRegulatorMethod::output(OUTPUT_LIST & outputData)
|
void ChargeRegulatorMethod::output(OUTPUT_LIST & /* outputData */)
|
||||||
{
|
{
|
||||||
//vector<double> localSum(sum_.size());
|
//vector<double> localSum(sum_.size());
|
||||||
//lammpsInteface_->allsum(localSum.pointer,sum_.pointer,sum_.size());
|
//lammpsInteface_->allsum(localSum.pointer,sum_.pointer,sum_.size());
|
||||||
@ -383,7 +383,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// change potential/charge pre-force calculation
|
// change potential/charge pre-force calculation
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ChargeRegulatorMethodFeedback::apply_pre_force(double dt)
|
void ChargeRegulatorMethodFeedback::apply_pre_force(double /* dt */)
|
||||||
{
|
{
|
||||||
|
|
||||||
sum_ = 0;
|
sum_ = 0;
|
||||||
@ -455,7 +455,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// change potential/charge post-force calculation
|
// change potential/charge post-force calculation
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ChargeRegulatorMethodImageCharge::apply_post_force(double dt)
|
void ChargeRegulatorMethodImageCharge::apply_post_force(double /* dt */)
|
||||||
{
|
{
|
||||||
sum_ = 0;
|
sum_ = 0;
|
||||||
apply_local_forces();
|
apply_local_forces();
|
||||||
@ -644,7 +644,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// add effective forces post LAMMPS force call
|
// add effective forces post LAMMPS force call
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ChargeRegulatorMethodEffectiveCharge::apply_post_force(double dt)
|
void ChargeRegulatorMethodEffectiveCharge::apply_post_force(double /* dt */)
|
||||||
{
|
{
|
||||||
apply_local_forces();
|
apply_local_forces();
|
||||||
}
|
}
|
||||||
|
|||||||
@ -65,7 +65,7 @@ namespace ATC {
|
|||||||
virtual void apply_pre_force(double dt);
|
virtual void apply_pre_force(double dt);
|
||||||
virtual void apply_post_force(double dt);
|
virtual void apply_post_force(double dt);
|
||||||
virtual void output(OUTPUT_LIST & outputData) const;
|
virtual void output(OUTPUT_LIST & outputData) const;
|
||||||
virtual double compute_vector(int n) const {return 0;} // TODO
|
virtual double compute_vector(int /* n */) const {return 0;} // TODO
|
||||||
|
|
||||||
void assign_poisson_solver(PoissonSolver * solver) { poissonSolver_ = solver;}
|
void assign_poisson_solver(PoissonSolver * solver) { poissonSolver_ = solver;}
|
||||||
PoissonSolver * poisson_solver(void) { return poissonSolver_;}
|
PoissonSolver * poisson_solver(void) { return poissonSolver_;}
|
||||||
@ -97,8 +97,8 @@ namespace ATC {
|
|||||||
~ChargeRegulatorMethod(){};
|
~ChargeRegulatorMethod(){};
|
||||||
virtual void initialize(void);
|
virtual void initialize(void);
|
||||||
void set_greens_functions();
|
void set_greens_functions();
|
||||||
virtual void apply_pre_force(double dt){};
|
virtual void apply_pre_force(double /* dt */){};
|
||||||
virtual void apply_post_force(double dt){};
|
virtual void apply_post_force(double /* dt */){};
|
||||||
virtual void set_weights() {};
|
virtual void set_weights() {};
|
||||||
const DENS_VEC & total_influence() const { return sum_;}
|
const DENS_VEC & total_influence() const { return sum_;}
|
||||||
virtual void output(OUTPUT_LIST & outputData);
|
virtual void output(OUTPUT_LIST & outputData);
|
||||||
|
|||||||
@ -72,7 +72,7 @@ CloneVector<T>::CloneVector(const Matrix<T> &c, int dim, INDEX idx)
|
|||||||
// Construct from a DiagonalMatrix
|
// Construct from a DiagonalMatrix
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
CloneVector<T>::CloneVector(const DiagonalMatrix<T> &c, INDEX idx)
|
CloneVector<T>::CloneVector(const DiagonalMatrix<T> &c, INDEX /* idx */)
|
||||||
: Vector<T>(), _baseV(NULL), _baseM(const_cast<DiagonalMatrix<T>*>(&c))
|
: Vector<T>(), _baseV(NULL), _baseM(const_cast<DiagonalMatrix<T>*>(&c))
|
||||||
, _clone_type(CLONE_DIAG), _idx(0)
|
, _clone_type(CLONE_DIAG), _idx(0)
|
||||||
{}
|
{}
|
||||||
@ -80,7 +80,7 @@ CloneVector<T>::CloneVector(const DiagonalMatrix<T> &c, INDEX idx)
|
|||||||
// value (const) indexing operator
|
// value (const) indexing operator
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
T CloneVector<T>::operator()(INDEX i, INDEX j) const
|
T CloneVector<T>::operator()(INDEX i, INDEX /* j */) const
|
||||||
{
|
{
|
||||||
return (*this)[i];
|
return (*this)[i];
|
||||||
}
|
}
|
||||||
@ -88,7 +88,7 @@ T CloneVector<T>::operator()(INDEX i, INDEX j) const
|
|||||||
// reference index operator
|
// reference index operator
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
T& CloneVector<T>::operator()(INDEX i, INDEX j)
|
T& CloneVector<T>::operator()(INDEX i, INDEX /* j */)
|
||||||
{
|
{
|
||||||
return (*this)[i];
|
return (*this)[i];
|
||||||
}
|
}
|
||||||
|
|||||||
@ -47,7 +47,7 @@ const double kMinScale_ = 10000.;
|
|||||||
// parses and adjusts charge regulator state based on
|
// parses and adjusts charge regulator state based on
|
||||||
// user input, in the style of LAMMPS user input
|
// user input, in the style of LAMMPS user input
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool ConcentrationRegulator::modify(int narg, char **arg)
|
bool ConcentrationRegulator::modify(int /* narg */, char ** /* arg */)
|
||||||
{
|
{
|
||||||
bool foundMatch = false;
|
bool foundMatch = false;
|
||||||
return foundMatch;
|
return foundMatch;
|
||||||
@ -166,7 +166,7 @@ const double kMinScale_ = 10000.;
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// size vector
|
// size vector
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
int ConcentrationRegulator::size_vector(int i) const
|
int ConcentrationRegulator::size_vector(int /* i */) const
|
||||||
{
|
{
|
||||||
int n = (regulators_.size())*5;
|
int n = (regulators_.size())*5;
|
||||||
if (n==0) n = 20;
|
if (n==0) n = 20;
|
||||||
@ -319,7 +319,7 @@ const double kMinScale_ = 10000.;
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// accept
|
// accept
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool ConcentrationRegulatorMethodTransition::accept(double energy, double T) const
|
bool ConcentrationRegulatorMethodTransition::accept(double energy, double /* T */) const
|
||||||
{
|
{
|
||||||
#ifdef ATC_VERBOSE2
|
#ifdef ATC_VERBOSE2
|
||||||
if (energy < maxEnergy_) lammpsInterface_->print_msg(" energy "+to_string(energy)+" "+to_string(rngCounter_));
|
if (energy < maxEnergy_) lammpsInterface_->print_msg(" energy "+to_string(energy)+" "+to_string(rngCounter_));
|
||||||
@ -423,7 +423,7 @@ const double kMinScale_ = 10000.;
|
|||||||
int * tag = lammpsInterface_->atom_tag();
|
int * tag = lammpsInterface_->atom_tag();
|
||||||
for (itr = list.begin(); itr != list.end(); itr++) {
|
for (itr = list.begin(); itr != list.end(); itr++) {
|
||||||
int atag = tag[itr->second];
|
int atag = tag[itr->second];
|
||||||
double d = abs(atag-r);
|
double d = fabs(atag-r);
|
||||||
if (d < min) {
|
if (d < min) {
|
||||||
min = d;
|
min = d;
|
||||||
idx = i;
|
idx = i;
|
||||||
|
|||||||
@ -60,19 +60,19 @@ namespace ATC {
|
|||||||
//WIP_JAT need a nicer way to consistently handle sets of regulators, not sure how yet
|
//WIP_JAT need a nicer way to consistently handle sets of regulators, not sure how yet
|
||||||
// application steps
|
// application steps
|
||||||
/** apply the regulator in the pre-predictor phase */
|
/** apply the regulator in the pre-predictor phase */
|
||||||
virtual void apply_pre_predictor(double dt, int timeStep){};
|
virtual void apply_pre_predictor(double /* dt */, int /* timeStep */){};
|
||||||
/** apply the regulator in the mid-predictor phase */
|
/** apply the regulator in the mid-predictor phase */
|
||||||
virtual void apply_mid_predictor(double dt, int timeStep){};
|
virtual void apply_mid_predictor(double /* dt */, int /* timeStep */){};
|
||||||
/** apply the regulator in the post-predictor phase */
|
/** apply the regulator in the post-predictor phase */
|
||||||
virtual void apply_post_predictor(double dt, int timeStep){};
|
virtual void apply_post_predictor(double /* dt */, int /* timeStep */){};
|
||||||
/** apply the regulator in the pre-correction phase */
|
/** apply the regulator in the pre-correction phase */
|
||||||
virtual void apply_pre_corrector(double dt, int timeStep){};
|
virtual void apply_pre_corrector(double /* dt */, int /* timeStep */){};
|
||||||
/** apply the regulator in the post-correction phase */
|
/** apply the regulator in the post-correction phase */
|
||||||
virtual void apply_post_corrector(double dt, int timeStep){};
|
virtual void apply_post_corrector(double /* dt */, int /* timeStep */){};
|
||||||
/** compute the thermal boundary flux, must be consistent with regulator */
|
/** compute the thermal boundary flux, must be consistent with regulator */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields){};
|
virtual void compute_boundary_flux(FIELDS & /* fields */){};
|
||||||
/** add contributions (if any) to the finite element right-hand side */
|
/** add contributions (if any) to the finite element right-hand side */
|
||||||
virtual void add_to_rhs(FIELDS & rhs){};
|
virtual void add_to_rhs(FIELDS & /* rhs */){};
|
||||||
|
|
||||||
/** prior to exchanges */
|
/** prior to exchanges */
|
||||||
virtual void pre_force();
|
virtual void pre_force();
|
||||||
@ -113,8 +113,8 @@ namespace ATC {
|
|||||||
virtual void pre_exchange() {};
|
virtual void pre_exchange() {};
|
||||||
virtual void finish() {};
|
virtual void finish() {};
|
||||||
virtual void set_weights() {};
|
virtual void set_weights() {};
|
||||||
virtual double compute_vector(int n) const { return 0;}
|
virtual double compute_vector(int /* n */) const { return 0;}
|
||||||
virtual void output(OUTPUT_LIST & outputData){};
|
virtual void output(OUTPUT_LIST & /* outputData */){};
|
||||||
private:
|
private:
|
||||||
ConcentrationRegulatorMethod(); // DO NOT define this
|
ConcentrationRegulatorMethod(); // DO NOT define this
|
||||||
};
|
};
|
||||||
@ -144,7 +144,7 @@ namespace ATC {
|
|||||||
virtual double compute_vector(int n) const;
|
virtual double compute_vector(int n) const;
|
||||||
protected:
|
protected:
|
||||||
/** set transition state: epsilon and charge */
|
/** set transition state: epsilon and charge */
|
||||||
int mask(int type, int groupbit) {return 0;}
|
int mask(int /* type */, int /* groupbit */) {return 0;}
|
||||||
int count(void) const;
|
int count(void) const;
|
||||||
int excess(void) const;
|
int excess(void) const;
|
||||||
double energy(int id) const;
|
double energy(int id) const;
|
||||||
|
|||||||
@ -31,8 +31,10 @@ public:
|
|||||||
// overloaded inline virtual functions
|
// overloaded inline virtual functions
|
||||||
T operator[](INDEX i) const { VICK(i) return _data[i]; }
|
T operator[](INDEX i) const { VICK(i) return _data[i]; }
|
||||||
T& operator[](INDEX i) { VICK(i) return _data[i]; }
|
T& operator[](INDEX i) { VICK(i) return _data[i]; }
|
||||||
T operator()(INDEX i, INDEX j=0) const { VICK(i) return _data[i]; }
|
T operator()(INDEX i, INDEX /* j */) const { VICK(i) return _data[i]; }
|
||||||
T& operator()(INDEX i, INDEX j=0) { VICK(i) return _data[i]; }
|
T& operator()(INDEX i, INDEX /* j */) { VICK(i) return _data[i]; }
|
||||||
|
T operator()(INDEX i) const { VICK(i) return _data[i]; }
|
||||||
|
T& operator()(INDEX i) { VICK(i) return _data[i]; }
|
||||||
void set_all_elements_to(const T &v) {
|
void set_all_elements_to(const T &v) {
|
||||||
int sz = this->size();
|
int sz = this->size();
|
||||||
for (INDEX i = 0; i < sz; i++) _data[i] = v;
|
for (INDEX i = 0; i < sz; i++) _data[i] = v;
|
||||||
@ -62,7 +64,7 @@ private:
|
|||||||
// resizes the matrix and optionally copies over what still fits, ignores cols
|
// resizes the matrix and optionally copies over what still fits, ignores cols
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template <typename T>
|
template <typename T>
|
||||||
void DenseVector<T>::resize(INDEX rows, INDEX cols, bool copy)
|
void DenseVector<T>::resize(INDEX rows, INDEX /* cols */, bool copy)
|
||||||
{
|
{
|
||||||
if (_size==rows) return; // if is correct size, done
|
if (_size==rows) return; // if is correct size, done
|
||||||
if (!copy)
|
if (!copy)
|
||||||
|
|||||||
@ -49,7 +49,8 @@ class DiagonalMatrix : public Matrix<T>
|
|||||||
void write_restart(FILE *f) const;
|
void write_restart(FILE *f) const;
|
||||||
|
|
||||||
// Dump matrix contents to screen (not defined for all datatypes)
|
// Dump matrix contents to screen (not defined for all datatypes)
|
||||||
std::string to_string(int p=myPrecision) const { return _data->to_string(); }
|
std::string to_string(int /* p */) const { return _data->to_string(); }
|
||||||
|
std::string to_string() const { return _data->to_string(); }
|
||||||
|
|
||||||
using Matrix<T>::matlab;
|
using Matrix<T>::matlab;
|
||||||
void matlab(std::ostream &o, const std::string &s="D") const;
|
void matlab(std::ostream &o, const std::string &s="D") const;
|
||||||
@ -78,8 +79,8 @@ class DiagonalMatrix : public Matrix<T>
|
|||||||
|
|
||||||
protected:
|
protected:
|
||||||
void _set_equal(const Matrix<T> &r);
|
void _set_equal(const Matrix<T> &r);
|
||||||
DiagonalMatrix& operator=(const Vector<T> &c) {}
|
DiagonalMatrix& operator=(const Vector<T> /* &c */) {}
|
||||||
DiagonalMatrix& operator=(const Matrix<T> &c) {}
|
DiagonalMatrix& operator=(const Matrix<T> /* &c */) {}
|
||||||
|
|
||||||
private:
|
private:
|
||||||
void _delete();
|
void _delete();
|
||||||
@ -246,7 +247,7 @@ void DiagonalMatrix<T>::_delete()
|
|||||||
// resizes the matrix, ignores nCols, optionally zeros
|
// resizes the matrix, ignores nCols, optionally zeros
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
void DiagonalMatrix<T>::reset(INDEX rows, INDEX cols, bool zero)
|
void DiagonalMatrix<T>::reset(INDEX rows, INDEX /* cols */, bool zero)
|
||||||
{
|
{
|
||||||
_delete();
|
_delete();
|
||||||
_data = new DenseVector<T>(rows, zero);
|
_data = new DenseVector<T>(rows, zero);
|
||||||
@ -255,7 +256,7 @@ void DiagonalMatrix<T>::reset(INDEX rows, INDEX cols, bool zero)
|
|||||||
// resizes the matrix, ignores nCols, optionally copies what fits
|
// resizes the matrix, ignores nCols, optionally copies what fits
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
void DiagonalMatrix<T>::resize(INDEX rows, INDEX cols, bool copy)
|
void DiagonalMatrix<T>::resize(INDEX rows, INDEX /* cols */, bool copy)
|
||||||
{
|
{
|
||||||
_data->resize(rows, copy);
|
_data->resize(rows, copy);
|
||||||
}
|
}
|
||||||
@ -327,7 +328,7 @@ void DiagonalMatrix<T>::shallowreset(const DenseMatrix<T> &c)
|
|||||||
// reference indexing operator - must throw an error if i!=j
|
// reference indexing operator - must throw an error if i!=j
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
T& DiagonalMatrix<T>::operator()(INDEX i, INDEX j)
|
T& DiagonalMatrix<T>::operator()(INDEX i, INDEX /* j */)
|
||||||
{
|
{
|
||||||
GCK(*this,*this,i!=j,"DiagonalMatrix: tried to index off diagonal");
|
GCK(*this,*this,i!=j,"DiagonalMatrix: tried to index off diagonal");
|
||||||
return (*this)[i];
|
return (*this)[i];
|
||||||
|
|||||||
@ -27,7 +27,7 @@ namespace ATC {
|
|||||||
// modify
|
// modify
|
||||||
// parses inputs and modifies state of the integrator
|
// parses inputs and modifies state of the integrator
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool MomentumTimeIntegrator::modify(int narg, char **arg)
|
bool MomentumTimeIntegrator::modify(int /* narg */, char **arg)
|
||||||
{
|
{
|
||||||
bool foundMatch = false;
|
bool foundMatch = false;
|
||||||
int argIndex = 0;
|
int argIndex = 0;
|
||||||
@ -611,7 +611,7 @@ namespace ATC {
|
|||||||
// compute_velocity_delta
|
// compute_velocity_delta
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ElasticTimeIntegratorFractionalStep::compute_velocity_delta(const DENS_MAT & atomicMomentumDelta,
|
void ElasticTimeIntegratorFractionalStep::compute_velocity_delta(const DENS_MAT & atomicMomentumDelta,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{
|
{
|
||||||
DENS_MAT & myAtomicVelocityDelta(atomicVelocityDelta_.set_quantity());
|
DENS_MAT & myAtomicVelocityDelta(atomicVelocityDelta_.set_quantity());
|
||||||
myAtomicVelocityDelta = nodalAtomicMomentumOld_ + atomicMomentumDelta;
|
myAtomicVelocityDelta = nodalAtomicMomentumOld_ + atomicMomentumDelta;
|
||||||
@ -832,7 +832,7 @@ namespace ATC {
|
|||||||
// compute_velocity_delta
|
// compute_velocity_delta
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void FluidsTimeIntegratorGear::compute_velocity_delta(const DENS_MAT & atomicMomentumDelta,
|
void FluidsTimeIntegratorGear::compute_velocity_delta(const DENS_MAT & atomicMomentumDelta,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{
|
{
|
||||||
DENS_MAT & myAtomicVelocityDelta(atomicVelocityDelta_.set_quantity());
|
DENS_MAT & myAtomicVelocityDelta(atomicVelocityDelta_.set_quantity());
|
||||||
myAtomicVelocityDelta = nodalAtomicMomentumOld_ + atomicMomentumDelta;
|
myAtomicVelocityDelta = nodalAtomicMomentumOld_ + atomicMomentumDelta;
|
||||||
|
|||||||
@ -14,7 +14,7 @@ using std::vector;
|
|||||||
|
|
||||||
namespace ATC {
|
namespace ATC {
|
||||||
ElectronChargeDensityInterpolation::ElectronChargeDensityInterpolation(
|
ElectronChargeDensityInterpolation::ElectronChargeDensityInterpolation(
|
||||||
fstream &fileId, map<string,double> & parameters)
|
fstream &fileId, map<string,double> & /* parameters */)
|
||||||
: ElectronChargeDensity(), n_()
|
: ElectronChargeDensity(), n_()
|
||||||
{
|
{
|
||||||
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
|
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
|
||||||
|
|||||||
@ -21,17 +21,17 @@ namespace ATC {
|
|||||||
public:
|
public:
|
||||||
ElectronChargeDensity() {};
|
ElectronChargeDensity() {};
|
||||||
virtual ~ElectronChargeDensity() {};
|
virtual ~ElectronChargeDensity() {};
|
||||||
virtual bool electron_charge_density(const FIELD_MATS &fields,
|
virtual bool electron_charge_density(const FIELD_MATS & /* fields */,
|
||||||
DENS_MAT &flux) const { return false; };
|
DENS_MAT & /* flux */) const { return false; };
|
||||||
|
|
||||||
|
|
||||||
virtual void D_electron_charge_density(const FieldName fieldName,
|
virtual void D_electron_charge_density(const FieldName /* fieldName */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
DENS_MAT &flux) const
|
DENS_MAT & /* flux */) const
|
||||||
{ throw ATC_Error("Charge density D_electron_charge_density unimplemented function");}
|
{ throw ATC_Error("Charge density D_electron_charge_density unimplemented function");}
|
||||||
|
|
||||||
virtual void band_edge_potential(const FIELD_MATS &fields,
|
virtual void band_edge_potential(const FIELD_MATS & /* fields */,
|
||||||
DENS_MAT &density) const
|
DENS_MAT & /* density */) const
|
||||||
{ throw ATC_Error("Charge density band_edge_potential unimplemented function");}
|
{ throw ATC_Error("Charge density band_edge_potential unimplemented function");}
|
||||||
};
|
};
|
||||||
//-----------------------------------------------------------------------
|
//-----------------------------------------------------------------------
|
||||||
@ -58,7 +58,7 @@ namespace ATC {
|
|||||||
flux *= -1.;
|
flux *= -1.;
|
||||||
return true;
|
return true;
|
||||||
};
|
};
|
||||||
virtual void D_electron_charge_density(const FieldName field,
|
virtual void D_electron_charge_density(const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
DENS_MAT &coef) const
|
DENS_MAT &coef) const
|
||||||
{
|
{
|
||||||
@ -94,7 +94,7 @@ namespace ATC {
|
|||||||
flux *= -C_;
|
flux *= -C_;
|
||||||
return true;
|
return true;
|
||||||
};
|
};
|
||||||
virtual void D_electron_charge_density(const FieldName field,
|
virtual void D_electron_charge_density(const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
DENS_MAT &coef) const
|
DENS_MAT &coef) const
|
||||||
{
|
{
|
||||||
@ -150,7 +150,7 @@ namespace ATC {
|
|||||||
density *= -1.;
|
density *= -1.;
|
||||||
return true;
|
return true;
|
||||||
};
|
};
|
||||||
virtual void D_electron_charge_density(const FieldName field,
|
virtual void D_electron_charge_density(const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
DENS_MAT &coef) const
|
DENS_MAT &coef) const
|
||||||
{
|
{
|
||||||
@ -235,7 +235,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
return true;
|
return true;
|
||||||
};
|
};
|
||||||
virtual void D_electron_charge_density(const FieldName fieldName,
|
virtual void D_electron_charge_density(const FieldName /* fieldName */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
DENS_MAT &coef) const
|
DENS_MAT &coef) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -39,7 +39,7 @@ ElectronDragPowerLinear::ElectronDragPowerLinear(fstream &fileId,
|
|||||||
}
|
}
|
||||||
|
|
||||||
bool ElectronDragPowerLinear::electron_drag_power(const FIELD_MATS &fields,
|
bool ElectronDragPowerLinear::electron_drag_power(const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
DENS_MAT & flux)
|
DENS_MAT & flux)
|
||||||
{
|
{
|
||||||
|
|
||||||
|
|||||||
@ -21,9 +21,9 @@ namespace ATC {
|
|||||||
ElectronDragPower() {};
|
ElectronDragPower() {};
|
||||||
virtual ~ElectronDragPower() {};
|
virtual ~ElectronDragPower() {};
|
||||||
/** computes drag power */
|
/** computes drag power */
|
||||||
virtual bool electron_drag_power(const FIELD_MATS &fields,
|
virtual bool electron_drag_power(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
DENS_MAT & flux)
|
DENS_MAT & /* flux */)
|
||||||
{
|
{
|
||||||
return false;
|
return false;
|
||||||
};
|
};
|
||||||
|
|||||||
@ -79,7 +79,7 @@ ElectronFluxThermopower::ElectronFluxThermopower(
|
|||||||
}
|
}
|
||||||
|
|
||||||
ElectronFluxConvection::ElectronFluxConvection(
|
ElectronFluxConvection::ElectronFluxConvection(
|
||||||
fstream &fileId, map<string,double> & parameters)
|
fstream &fileId, map<string,double> & /* parameters */)
|
||||||
: ElectronFlux()
|
: ElectronFlux()
|
||||||
{
|
{
|
||||||
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
|
if (!fileId.is_open()) throw ATC_Error("cannot open material file");
|
||||||
|
|||||||
@ -19,7 +19,7 @@ namespace ATC {
|
|||||||
virtual ~ElectronFlux() {};
|
virtual ~ElectronFlux() {};
|
||||||
/** computes flux */
|
/** computes flux */
|
||||||
virtual void electron_flux(const FIELD_MATS &fields,
|
virtual void electron_flux(const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
DENS_MAT_VEC &flux)
|
DENS_MAT_VEC &flux)
|
||||||
{
|
{
|
||||||
|
|
||||||
@ -211,7 +211,7 @@ namespace ATC {
|
|||||||
ElectronFluxConvection(std::fstream &matfile,std::map<std::string,double> & parameters);
|
ElectronFluxConvection(std::fstream &matfile,std::map<std::string,double> & parameters);
|
||||||
virtual ~ElectronFluxConvection() {};
|
virtual ~ElectronFluxConvection() {};
|
||||||
virtual void electron_flux(const FIELD_MATS &fields,
|
virtual void electron_flux(const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
DENS_MAT_VEC &flux)
|
DENS_MAT_VEC &flux)
|
||||||
{
|
{
|
||||||
// flux = n v
|
// flux = n v
|
||||||
|
|||||||
@ -51,7 +51,7 @@ namespace ATC {
|
|||||||
capacity = electronHeatCapacity_;
|
capacity = electronHeatCapacity_;
|
||||||
};
|
};
|
||||||
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
|
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
DENS_MAT_VEC & Dcapacity)
|
DENS_MAT_VEC & Dcapacity)
|
||||||
{
|
{
|
||||||
FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
|
FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE);
|
||||||
@ -91,7 +91,7 @@ namespace ATC {
|
|||||||
const DENS_MAT & T = etField->second;
|
const DENS_MAT & T = etField->second;
|
||||||
capacity = electronHeatCapacity_*T;
|
capacity = electronHeatCapacity_*T;
|
||||||
};
|
};
|
||||||
virtual void D_electron_heat_capacity(const FIELD_MATS &fields,
|
virtual void D_electron_heat_capacity(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &Dcapacity)
|
DENS_MAT_VEC &Dcapacity)
|
||||||
{
|
{
|
||||||
|
|||||||
@ -21,7 +21,7 @@ namespace ATC {
|
|||||||
virtual ~ElectronHeatFlux() {};
|
virtual ~ElectronHeatFlux() {};
|
||||||
/** computes heat flux */
|
/** computes heat flux */
|
||||||
virtual void electron_heat_flux(const FIELD_MATS &fields,
|
virtual void electron_heat_flux(const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
DENS_MAT_VEC &flux)
|
DENS_MAT_VEC &flux)
|
||||||
{
|
{
|
||||||
|
|
||||||
@ -70,7 +70,7 @@ namespace ATC {
|
|||||||
ElectronHeatFluxLinear(std::fstream &matfile,std::map<std::string,double> & parameters,
|
ElectronHeatFluxLinear(std::fstream &matfile,std::map<std::string,double> & parameters,
|
||||||
/*const*/ ElectronHeatCapacity * electronHeatCapacity = NULL);
|
/*const*/ ElectronHeatCapacity * electronHeatCapacity = NULL);
|
||||||
virtual ~ElectronHeatFluxLinear() {};
|
virtual ~ElectronHeatFluxLinear() {};
|
||||||
virtual void electron_heat_flux(const FIELD_MATS &fields,
|
virtual void electron_heat_flux(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &flux)
|
DENS_MAT_VEC &flux)
|
||||||
{
|
{
|
||||||
|
|||||||
@ -21,8 +21,8 @@ namespace ATC {
|
|||||||
ElectronPhononExchange() {};
|
ElectronPhononExchange() {};
|
||||||
virtual ~ElectronPhononExchange() {};
|
virtual ~ElectronPhononExchange() {};
|
||||||
/** computes heat capacity */
|
/** computes heat capacity */
|
||||||
virtual bool electron_phonon_exchange(const FIELD_MATS &fields,
|
virtual bool electron_phonon_exchange(const FIELD_MATS & /* fields */,
|
||||||
DENS_MAT &flux) { return false; }
|
DENS_MAT & /* flux */) { return false; }
|
||||||
};
|
};
|
||||||
//-------------------------------------------------------------------
|
//-------------------------------------------------------------------
|
||||||
|
|
||||||
|
|||||||
@ -114,7 +114,7 @@ namespace ATC {
|
|||||||
ATC::LammpsInterface::instance()->print_msg_once(ss.str());
|
ATC::LammpsInterface::instance()->print_msg_once(ss.str());
|
||||||
myModel = new ExtrinsicModelElectrostatic
|
myModel = new ExtrinsicModelElectrostatic
|
||||||
(this,modelType,matFileName);
|
(this,modelType,matFileName);
|
||||||
}
|
} else myModel = NULL;
|
||||||
extrinsicModels_.push_back(myModel);
|
extrinsicModels_.push_back(myModel);
|
||||||
|
|
||||||
// add new fields to fields data
|
// add new fields to fields data
|
||||||
@ -339,7 +339,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
ExtrinsicModel::ExtrinsicModel(ExtrinsicModelManager * modelManager,
|
ExtrinsicModel::ExtrinsicModel(ExtrinsicModelManager * modelManager,
|
||||||
ExtrinsicModelType modelType,
|
ExtrinsicModelType modelType,
|
||||||
string matFileName) :
|
string /* matFileName */) :
|
||||||
atc_(modelManager->atc()),
|
atc_(modelManager->atc()),
|
||||||
modelManager_(modelManager),
|
modelManager_(modelManager),
|
||||||
modelType_(modelType),
|
modelType_(modelType),
|
||||||
|
|||||||
@ -221,7 +221,7 @@ namespace ATC {
|
|||||||
virtual ~ExtrinsicModel();
|
virtual ~ExtrinsicModel();
|
||||||
|
|
||||||
/** parser/modifier */
|
/** parser/modifier */
|
||||||
virtual bool modify(int narg, char **arg) {return false;};
|
virtual bool modify(int /* narg */, char ** /* arg */) {return false;};
|
||||||
|
|
||||||
/** construct transfers needed by the model */
|
/** construct transfers needed by the model */
|
||||||
virtual void construct_transfers(){};
|
virtual void construct_transfers(){};
|
||||||
@ -230,11 +230,11 @@ namespace ATC {
|
|||||||
virtual void initialize();
|
virtual void initialize();
|
||||||
|
|
||||||
/** set up LAMMPS display variables */
|
/** set up LAMMPS display variables */
|
||||||
virtual int size_vector(int externalSize) {return 0;};
|
virtual int size_vector(int /* externalSize */) {return 0;};
|
||||||
|
|
||||||
/** get LAMMPS display variables */
|
/** get LAMMPS display variables */
|
||||||
virtual double compute_scalar(void) { return 0.0; }
|
virtual double compute_scalar(void) { return 0.0; }
|
||||||
virtual bool compute_vector(int n, double & value) {return false;};
|
virtual bool compute_vector(int /* n */, double & /* value */) {return false;};
|
||||||
|
|
||||||
/** post integration run */
|
/** post integration run */
|
||||||
// is this called at end of run or simulation
|
// is this called at end of run or simulation
|
||||||
@ -259,10 +259,10 @@ namespace ATC {
|
|||||||
virtual void post_final_integrate(){};
|
virtual void post_final_integrate(){};
|
||||||
|
|
||||||
/** Set sources to AtC equation */
|
/** Set sources to AtC equation */
|
||||||
virtual void set_sources(FIELDS & fields, FIELDS & sources){};
|
virtual void set_sources(FIELDS & /* fields */, FIELDS & /* sources */){};
|
||||||
|
|
||||||
/** Add model-specific output data */
|
/** Add model-specific output data */
|
||||||
virtual void output(OUTPUT_LIST & outputData){};
|
virtual void output(OUTPUT_LIST & /* outputData */){};
|
||||||
|
|
||||||
/** get the fields and their sizes */
|
/** get the fields and their sizes */
|
||||||
void num_fields(std::map<FieldName,int> & fieldSizes);
|
void num_fields(std::map<FieldName,int> & fieldSizes);
|
||||||
|
|||||||
@ -827,7 +827,7 @@ namespace ATC {
|
|||||||
// apply_charged_surfaces
|
// apply_charged_surfaces
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ExtrinsicModelElectrostatic::apply_charged_surfaces
|
void ExtrinsicModelElectrostatic::apply_charged_surfaces
|
||||||
(MATRIX & potential)
|
(MATRIX & /* potential */)
|
||||||
{
|
{
|
||||||
//double qE2f = LammpsInterface::instance()->qe2f();
|
//double qE2f = LammpsInterface::instance()->qe2f();
|
||||||
double qV2e = LammpsInterface::instance()->qv2e();
|
double qV2e = LammpsInterface::instance()->qv2e();
|
||||||
|
|||||||
@ -721,7 +721,7 @@ namespace ATC{
|
|||||||
const SPAR_MAT &N,
|
const SPAR_MAT &N,
|
||||||
const SPAR_MAT_VEC &dN,
|
const SPAR_MAT_VEC &dN,
|
||||||
SPAR_MAT &tangent,
|
SPAR_MAT &tangent,
|
||||||
const DenseMatrix<bool> *elementMask ) const
|
const DenseMatrix<bool> * /* elementMask */ ) const
|
||||||
{
|
{
|
||||||
int nn = nNodesUnique_;
|
int nn = nNodesUnique_;
|
||||||
FieldName rowField = row_col.first;
|
FieldName rowField = row_col.first;
|
||||||
@ -1298,7 +1298,7 @@ namespace ATC{
|
|||||||
const PhysicsModel * physicsModel,
|
const PhysicsModel * physicsModel,
|
||||||
const Array<int> & elementMaterials,
|
const Array<int> & elementMaterials,
|
||||||
FIELDS &rhs,
|
FIELDS &rhs,
|
||||||
bool freeOnly,
|
bool /* freeOnly */,
|
||||||
const DenseMatrix<bool> *elementMask) const
|
const DenseMatrix<bool> *elementMask) const
|
||||||
{
|
{
|
||||||
vector<FieldName> usedFields;
|
vector<FieldName> usedFields;
|
||||||
@ -2503,7 +2503,7 @@ namespace ATC{
|
|||||||
// previously computed nodal sources
|
// previously computed nodal sources
|
||||||
//-----------------------------------------------------------------
|
//-----------------------------------------------------------------
|
||||||
void FE_Engine::add_sources(const Array<bool> &fieldMask,
|
void FE_Engine::add_sources(const Array<bool> &fieldMask,
|
||||||
const double time,
|
const double /* time */,
|
||||||
const FIELDS &sources,
|
const FIELDS &sources,
|
||||||
FIELDS &nodalSources) const
|
FIELDS &nodalSources) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -345,7 +345,7 @@ namespace ATC {
|
|||||||
|
|
||||||
|
|
||||||
/** integrate a nodal field over an face set */
|
/** integrate a nodal field over an face set */
|
||||||
DENS_VEC integrate(const DENS_MAT &field, const FSET & fset) const
|
DENS_VEC integrate(const DENS_MAT & /* field */, const FSET & /* fset */) const
|
||||||
{ throw ATC_Error(FILELINE,"unimplemented function"); }
|
{ throw ATC_Error(FILELINE,"unimplemented function"); }
|
||||||
|
|
||||||
/*@}*/
|
/*@}*/
|
||||||
@ -496,7 +496,8 @@ namespace ATC {
|
|||||||
/** set kernel */
|
/** set kernel */
|
||||||
|
|
||||||
void set_kernel(KernelFunction* ptr);
|
void set_kernel(KernelFunction* ptr);
|
||||||
KernelFunction *kernel(int i=0) { return kernelFunction_; }
|
KernelFunction *kernel(int /* i */) { return kernelFunction_; }
|
||||||
|
KernelFunction *kernel() { return kernelFunction_; }
|
||||||
|
|
||||||
private:
|
private:
|
||||||
//----------------------------------------------------------------
|
//----------------------------------------------------------------
|
||||||
|
|||||||
@ -797,7 +797,7 @@ namespace ATC {
|
|||||||
{
|
{
|
||||||
int node = element_connectivity_unique(ielem, inode);
|
int node = element_connectivity_unique(ielem, inode);
|
||||||
nodeSet.insert(node);
|
nodeSet.insert(node);
|
||||||
inode++;
|
inode++; // XXX: is this correct?
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -832,7 +832,7 @@ namespace ATC {
|
|||||||
{
|
{
|
||||||
int node = element_connectivity_unique(ielem, inode);
|
int node = element_connectivity_unique(ielem, inode);
|
||||||
nodeSet.erase(node);
|
nodeSet.erase(node);
|
||||||
inode++;
|
inode++; // XXX: is this correct?
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -1788,7 +1788,7 @@ namespace ATC {
|
|||||||
// -------------------------------------------------------------
|
// -------------------------------------------------------------
|
||||||
// setup_periodicity
|
// setup_periodicity
|
||||||
// -------------------------------------------------------------
|
// -------------------------------------------------------------
|
||||||
void FE_3DMesh::setup_periodicity(double tol)
|
void FE_3DMesh::setup_periodicity(double /* tol */)
|
||||||
{
|
{
|
||||||
// unique <-> global id maps
|
// unique <-> global id maps
|
||||||
globalToUniqueMap_.reset(nNodes_);
|
globalToUniqueMap_.reset(nNodes_);
|
||||||
@ -2119,7 +2119,6 @@ namespace ATC {
|
|||||||
// divide between all processors, we get the next-highest
|
// divide between all processors, we get the next-highest
|
||||||
// power of 2.
|
// power of 2.
|
||||||
vector<vector<int> > procEltLists = tree_->getElemIDs(depth);
|
vector<vector<int> > procEltLists = tree_->getElemIDs(depth);
|
||||||
int numEltLists = procEltLists.size();
|
|
||||||
|
|
||||||
// Make sure the KD tree is behaving as expected.
|
// Make sure the KD tree is behaving as expected.
|
||||||
assert(numEltLists >= nProcs);
|
assert(numEltLists >= nProcs);
|
||||||
|
|||||||
@ -691,7 +691,7 @@ namespace ATC {
|
|||||||
|
|
||||||
void departition_mesh(void);
|
void departition_mesh(void);
|
||||||
|
|
||||||
virtual void element_size(const int ielem,
|
virtual void element_size(const int /* ielem */,
|
||||||
double &hx, double &hy, double &hz)
|
double &hx, double &hy, double &hz)
|
||||||
{ hx = L_[0]/n_[0]; hy = L_[1]/n_[1]; hz = L_[2]/n_[2]; }
|
{ hx = L_[0]/n_[0]; hy = L_[1]/n_[1]; hz = L_[2]/n_[2]; }
|
||||||
|
|
||||||
|
|||||||
@ -46,7 +46,7 @@ FieldExplicitEulerIntegrator::FieldExplicitEulerIntegrator(
|
|||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
// update
|
// update
|
||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
void FieldExplicitEulerIntegrator::update(const double dt, double time,
|
void FieldExplicitEulerIntegrator::update(const double dt, double /* time */,
|
||||||
FIELDS & fields, FIELDS & rhs)
|
FIELDS & fields, FIELDS & rhs)
|
||||||
{
|
{
|
||||||
// write and add update mass matrix to handled time variation
|
// write and add update mass matrix to handled time variation
|
||||||
@ -81,7 +81,7 @@ FieldImplicitEulerIntegrator::FieldImplicitEulerIntegrator(
|
|||||||
// update
|
// update
|
||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
void FieldImplicitEulerIntegrator::update(const double dt, double time,
|
void FieldImplicitEulerIntegrator::update(const double dt, double time,
|
||||||
FIELDS & fields, FIELDS & rhs)
|
FIELDS & fields, FIELDS & /* rhs */)
|
||||||
{ // solver handles bcs
|
{ // solver handles bcs
|
||||||
FieldImplicitSolveOperator solver(atc_,
|
FieldImplicitSolveOperator solver(atc_,
|
||||||
fields, fieldName_, rhsMask_, physicsModel_,
|
fields, fieldName_, rhsMask_, physicsModel_,
|
||||||
@ -127,8 +127,8 @@ FieldImplicitDirectEulerIntegrator::~FieldImplicitDirectEulerIntegrator()
|
|||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
// initialize
|
// initialize
|
||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
void FieldImplicitDirectEulerIntegrator::initialize(const double dt, double time,
|
void FieldImplicitDirectEulerIntegrator::initialize(const double dt, double /* time */,
|
||||||
FIELDS & fields)
|
FIELDS & /* fields */)
|
||||||
{
|
{
|
||||||
std::pair<FieldName,FieldName> p(fieldName_,fieldName_);
|
std::pair<FieldName,FieldName> p(fieldName_,fieldName_);
|
||||||
Array2D <bool> rmask = atc_->rhs_mask();
|
Array2D <bool> rmask = atc_->rhs_mask();
|
||||||
@ -140,7 +140,7 @@ void FieldImplicitDirectEulerIntegrator::initialize(const double dt, double time
|
|||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
// update
|
// update
|
||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
void FieldImplicitDirectEulerIntegrator::update(const double dt, double time,
|
void FieldImplicitDirectEulerIntegrator::update(const double /* dt */, double /* time */,
|
||||||
FIELDS & fields, FIELDS & rhs)
|
FIELDS & fields, FIELDS & rhs)
|
||||||
{
|
{
|
||||||
atc_->compute_rhs_vector(rhsMask_, fields, rhs,
|
atc_->compute_rhs_vector(rhsMask_, fields, rhs,
|
||||||
|
|||||||
@ -41,8 +41,8 @@ class FieldEulerIntegrator {
|
|||||||
virtual ~FieldEulerIntegrator() {};
|
virtual ~FieldEulerIntegrator() {};
|
||||||
|
|
||||||
/** initialize */
|
/** initialize */
|
||||||
virtual void initialize(const double dt, const double time,
|
virtual void initialize(const double /* dt */, const double /* time */,
|
||||||
FIELDS & fields) {};
|
FIELDS & /* fields */) {};
|
||||||
|
|
||||||
/** update */
|
/** update */
|
||||||
virtual void update(const double dt, const double time,
|
virtual void update(const double dt, const double time,
|
||||||
|
|||||||
@ -298,7 +298,7 @@ typedef PerAtomQuantity<double> PAQ;
|
|||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
//* REFERENCE_POTENTIAL_ENERGY
|
//* REFERENCE_POTENTIAL_ENERGY
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
DENS_MAN * FieldManager::reference_potential_energy(string name)
|
DENS_MAN * FieldManager::reference_potential_energy(string /* name */)
|
||||||
{
|
{
|
||||||
DENS_MAN * rpe = interscaleManager_.dense_matrix(field_to_string(REFERENCE_POTENTIAL_ENERGY));
|
DENS_MAN * rpe = interscaleManager_.dense_matrix(field_to_string(REFERENCE_POTENTIAL_ENERGY));
|
||||||
if (! rpe ) {
|
if (! rpe ) {
|
||||||
|
|||||||
@ -123,7 +123,7 @@ namespace ATC {
|
|||||||
DENS_MAN * projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, DIAG_MAN * normalization = NULL);
|
DENS_MAN * projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, DIAG_MAN * normalization = NULL);
|
||||||
DENS_MAN * scaled_projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, double scale, DIAG_MAN * normalization = NULL);
|
DENS_MAN * scaled_projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, double scale, DIAG_MAN * normalization = NULL);
|
||||||
DENS_MAN * referenced_projected_atom_quantity(FieldName field, std::string name, PAQ * atomic, DENS_MAN * reference, DIAG_MAN * normalization = NULL);
|
DENS_MAN * referenced_projected_atom_quantity(FieldName field, std::string name, PAQ * atomic, DENS_MAN * reference, DIAG_MAN * normalization = NULL);
|
||||||
DENS_MAN * inferred_atom_quantity(FieldName field, std::string name, PAQ * atomic){return NULL;};
|
DENS_MAN * inferred_atom_quantity(FieldName /* field */, std::string /* name */, PAQ * /* atomic */){return NULL;};
|
||||||
PAQ * prolonged_field(FieldName field);
|
PAQ * prolonged_field(FieldName field);
|
||||||
private:
|
private:
|
||||||
FieldManager(void);
|
FieldManager(void);
|
||||||
|
|||||||
@ -16,7 +16,7 @@ namespace ATC {
|
|||||||
//====================================================================
|
//====================================================================
|
||||||
// UXT_Function
|
// UXT_Function
|
||||||
//===================================================================
|
//===================================================================
|
||||||
UXT_Function::UXT_Function(int narg, double* args) { }
|
UXT_Function::UXT_Function(int /* narg */, double* /* args */) { }
|
||||||
//====================================================================
|
//====================================================================
|
||||||
// UXT_Function_Mgr
|
// UXT_Function_Mgr
|
||||||
//====================================================================
|
//====================================================================
|
||||||
@ -312,7 +312,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = NULL;
|
|||||||
}
|
}
|
||||||
ATC::LammpsInterface::instance()->print_msg_once(ss.str());
|
ATC::LammpsInterface::instance()->print_msg_once(ss.str());
|
||||||
}
|
}
|
||||||
double PiecewiseLinearFunction::f(double * x, double t)
|
double PiecewiseLinearFunction::f(double * x, double /* t */)
|
||||||
{
|
{
|
||||||
|
|
||||||
double s = mask[0]*(x[0]-x0[0])+mask[1]*(x[1]-x0[1])+mask[2]*(x[2]-x0[2]);
|
double s = mask[0]*(x[0]-x0[0])+mask[1]*(x[1]-x0[1])+mask[2]*(x[2]-x0[2]);
|
||||||
@ -355,7 +355,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = NULL;
|
|||||||
return slope[0]*(x[0]-x0[0])+slope[1]*(x[1]-x0[1])+slope[2]*(x[2]-x0[2]) + C0;
|
return slope[0]*(x[0]-x0[0])+slope[1]*(x[1]-x0[1])+slope[2]*(x[2]-x0[2]) + C0;
|
||||||
}
|
}
|
||||||
|
|
||||||
double LinearTemporalRamp::dfdt(double* x, double t) {
|
double LinearTemporalRamp::dfdt(double* x, double /* t */) {
|
||||||
return mask_slope[0]*(x[0]-x0[0])+mask_slope[1]*(x[1]-x0[1])+mask_slope[2]*(x[2]-x0[2]) + C0_slope;
|
return mask_slope[0]*(x[0]-x0[0])+mask_slope[1]*(x[1]-x0[1])+mask_slope[2]*(x[2]-x0[2]) + C0_slope;
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -499,7 +499,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = NULL;
|
|||||||
if (i == 0) { dx = xs_(1)-xs_(0); }
|
if (i == 0) { dx = xs_(1)-xs_(0); }
|
||||||
else if (i+1 == npts_) { dx = xs_(npts_-1)-xs_(npts_-2); }
|
else if (i+1 == npts_) { dx = xs_(npts_-1)-xs_(npts_-2); }
|
||||||
else { dx= 0.5*(xs_(i+1)-xs_(i-1)); }
|
else { dx= 0.5*(xs_(i+1)-xs_(i-1)); }
|
||||||
if (abs(dx-dx0) > 1.e-8) throw ATC_Error("InterpolationFunction::initialize non-uniform data spacing not handled currently");
|
if (fabs(dx-dx0) > 1.e-8) throw ATC_Error("InterpolationFunction::initialize non-uniform data spacing not handled currently");
|
||||||
fps_(i) *= dx;
|
fps_(i) *= dx;
|
||||||
}
|
}
|
||||||
// options: calculate / adjust tangents for monotonicity
|
// options: calculate / adjust tangents for monotonicity
|
||||||
|
|||||||
@ -29,8 +29,8 @@ namespace ATC {
|
|||||||
virtual inline ARG_NAMES args(void) {ARG_NAMES names; return names;};
|
virtual inline ARG_NAMES args(void) {ARG_NAMES names; return names;};
|
||||||
|
|
||||||
/** (1st) derivative of function wrt to a field */
|
/** (1st) derivative of function wrt to a field */
|
||||||
virtual inline double dfd(FieldName field, ARGS& args ) {return 0.0;};
|
virtual inline double dfd(FieldName /* field */, ARGS& /* args */) {return 0.0;};
|
||||||
virtual inline void dfd(FieldName field, ARGS& args, DENS_MAT vals ) {};
|
virtual inline void dfd(FieldName /* field */, ARGS& /* args */, DENS_MAT /* vals */ ) {};
|
||||||
|
|
||||||
// addl: d2fd2(field1, field2, args), linearization(), grad_args
|
// addl: d2fd2(field1, field2, args), linearization(), grad_args
|
||||||
|
|
||||||
@ -70,8 +70,8 @@ namespace ATC {
|
|||||||
LinearFieldFunction(int nargs, char** args);
|
LinearFieldFunction(int nargs, char** args);
|
||||||
virtual ~LinearFieldFunction(void) {};
|
virtual ~LinearFieldFunction(void) {};
|
||||||
|
|
||||||
inline double f(double* u, double* x, double t) {return c1_*u[0]-c0_;}
|
inline double f(double* u, double* /* x */, double /* t */) {return c1_*u[0]-c0_;}
|
||||||
inline double dfd(FieldName field, ARGS& args) {return c1_;}
|
inline double dfd(FieldName /* field */, ARGS& /* args */) {return c1_;}
|
||||||
|
|
||||||
private :
|
private :
|
||||||
double c0_,c1_;
|
double c0_,c1_;
|
||||||
@ -90,9 +90,9 @@ namespace ATC {
|
|||||||
const std::string & tag() { return tag_;}
|
const std::string & tag() { return tag_;}
|
||||||
|
|
||||||
/** function value */
|
/** function value */
|
||||||
virtual inline double f(double * u, double* x, double t) {return 0.0;};
|
virtual inline double f(double * /* u */, double* /* x */, double /* t */) {return 0.0;};
|
||||||
/** derivative of function wrt to field */
|
/** derivative of function wrt to field */
|
||||||
virtual inline double dfdu(double * u, double* x, double t) {return 0.0;};
|
virtual inline double dfdu(double * /* u */, double* /* x */, double /* t */) {return 0.0;};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
/** tag : name of function */
|
/** tag : name of function */
|
||||||
@ -136,8 +136,8 @@ namespace ATC {
|
|||||||
|
|
||||||
//inline double f(double* u, double* x, double t) {return c1_*(u[0]-c0_);}
|
//inline double f(double* u, double* x, double t) {return c1_*(u[0]-c0_);}
|
||||||
|
|
||||||
inline double f(double* u, double* x, double t) {return c1_*u[0]+c0_;}
|
inline double f(double* u, double* /* x */, double /* t */) {return c1_*u[0]+c0_;}
|
||||||
inline double dfdu(double* u, double* x, double t) {return c1_;}
|
inline double dfdu(double* /* u */, double* /* x */, double /* t */) {return c1_;}
|
||||||
|
|
||||||
private :
|
private :
|
||||||
double c0_,c1_;
|
double c0_,c1_;
|
||||||
@ -156,13 +156,13 @@ namespace ATC {
|
|||||||
const std::string & tag() { return tag_;}
|
const std::string & tag() { return tag_;}
|
||||||
|
|
||||||
/** function value */
|
/** function value */
|
||||||
virtual inline double f(double* x, double t) {return 0.0;};
|
virtual inline double f(double* /* x */, double /* t */) {return 0.0;};
|
||||||
/** time derivative of function */
|
/** time derivative of function */
|
||||||
virtual inline double dfdt(double* x, double t) {return 0.0;};
|
virtual inline double dfdt(double* /* x */, double /* t */) {return 0.0;};
|
||||||
/** 2nd time derivative of function */
|
/** 2nd time derivative of function */
|
||||||
virtual inline double ddfdt(double* x, double t) {return 0.0;};
|
virtual inline double ddfdt(double* /* x */, double /* t */) {return 0.0;};
|
||||||
/** 3rd time derivative of function */
|
/** 3rd time derivative of function */
|
||||||
virtual inline double dddfdt(double* x, double t) {return 0.0;};
|
virtual inline double dddfdt(double* /* x */, double /* t */) {return 0.0;};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
/** mask : masks x,y,z dependence, x0 : origin */
|
/** mask : masks x,y,z dependence, x0 : origin */
|
||||||
@ -210,7 +210,7 @@ namespace ATC {
|
|||||||
ConstantFunction(double arg);
|
ConstantFunction(double arg);
|
||||||
virtual ~ConstantFunction(void) {};
|
virtual ~ConstantFunction(void) {};
|
||||||
|
|
||||||
inline double f(double* x, double t)
|
inline double f(double* /* x */, double /* t */)
|
||||||
{return C0;};
|
{return C0;};
|
||||||
|
|
||||||
private :
|
private :
|
||||||
@ -227,7 +227,7 @@ namespace ATC {
|
|||||||
LinearFunction(int nargs, double* args);
|
LinearFunction(int nargs, double* args);
|
||||||
virtual ~LinearFunction(void) {};
|
virtual ~LinearFunction(void) {};
|
||||||
|
|
||||||
double f(double* x, double t)
|
double f(double* x, double /* t */)
|
||||||
{return mask[0]*(x[0]-x0[0])+mask[1]*(x[1]-x0[1])+mask[2]*(x[2]-x0[2]) + C0;};
|
{return mask[0]*(x[0]-x0[0])+mask[1]*(x[1]-x0[1])+mask[2]*(x[2]-x0[2]) + C0;};
|
||||||
|
|
||||||
private :
|
private :
|
||||||
@ -280,7 +280,7 @@ namespace ATC {
|
|||||||
QuadraticFunction(int nargs, double* args);
|
QuadraticFunction(int nargs, double* args);
|
||||||
virtual ~QuadraticFunction(void) {};
|
virtual ~QuadraticFunction(void) {};
|
||||||
|
|
||||||
inline double f(double* x, double t)
|
inline double f(double* x, double /* t */)
|
||||||
{return
|
{return
|
||||||
C2[0]*(x[0]-x0[0])*(x[0]-x0[0])+
|
C2[0]*(x[0]-x0[0])*(x[0]-x0[0])+
|
||||||
C2[1]*(x[1]-x0[1])*(x[1]-x0[1])+
|
C2[1]*(x[1]-x0[1])*(x[1]-x0[1])+
|
||||||
@ -324,7 +324,7 @@ namespace ATC {
|
|||||||
virtual ~GaussianFunction(void){};
|
virtual ~GaussianFunction(void){};
|
||||||
|
|
||||||
// 1/(2 pi \sigma)^(n/2) exp(-1/2 x.x/\sigma^2 ) for n = dimension
|
// 1/(2 pi \sigma)^(n/2) exp(-1/2 x.x/\sigma^2 ) for n = dimension
|
||||||
inline double f(double* x, double t)
|
inline double f(double* x, double /* t */)
|
||||||
{return C*exp(-(mask[0]*(x[0]-x0[0])*(x[0]-x0[0])
|
{return C*exp(-(mask[0]*(x[0]-x0[0])*(x[0]-x0[0])
|
||||||
+mask[1]*(x[1]-x0[1])*(x[1]-x0[1])
|
+mask[1]*(x[1]-x0[1])*(x[1]-x0[1])
|
||||||
+mask[2]*(x[2]-x0[2])*(x[2]-x0[2]))/tau/tau) + C0;};
|
+mask[2]*(x[2]-x0[2])*(x[2]-x0[2]))/tau/tau) + C0;};
|
||||||
@ -362,10 +362,10 @@ namespace ATC {
|
|||||||
TemporalRamp(int nargs, double* args);
|
TemporalRamp(int nargs, double* args);
|
||||||
virtual ~TemporalRamp(void) {};
|
virtual ~TemporalRamp(void) {};
|
||||||
|
|
||||||
inline double f(double* x, double t)
|
inline double f(double* /* x */, double t)
|
||||||
{return f_initial + slope*t;};
|
{return f_initial + slope*t;};
|
||||||
|
|
||||||
inline double dfdt(double* x, double t)
|
inline double dfdt(double* /* x */, double /* t */)
|
||||||
{return slope;};
|
{return slope;};
|
||||||
|
|
||||||
private :
|
private :
|
||||||
@ -382,7 +382,7 @@ namespace ATC {
|
|||||||
RadialPower(int nargs, double* args);
|
RadialPower(int nargs, double* args);
|
||||||
virtual ~RadialPower(void) {};
|
virtual ~RadialPower(void) {};
|
||||||
|
|
||||||
inline double f(double* x, double t)
|
inline double f(double* x, double /* t */)
|
||||||
{
|
{
|
||||||
double dx = x[0]-x0[0]; double dy = x[1]-x0[1]; double dz = x[2]-x0[2];
|
double dx = x[0]-x0[0]; double dy = x[1]-x0[1]; double dz = x[2]-x0[2];
|
||||||
double r = mask[0]*dx*dx+mask[1]*dy*dy+mask[2]*dz*dz; r = sqrt(r);
|
double r = mask[0]*dx*dx+mask[1]*dy*dy+mask[2]*dz*dz; r = sqrt(r);
|
||||||
|
|||||||
@ -82,43 +82,43 @@ namespace ATC {
|
|||||||
virtual ~AtomMass() {};
|
virtual ~AtomMass() {};
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const DENS_MAT & target)
|
virtual void operator=(const DENS_MAT & /* target */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const double & target)
|
virtual void operator=(const double & /* target */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DENS_MAT & addition)
|
virtual void operator+=(const DENS_MAT & /* addition */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(double addition)
|
virtual void operator+=(double /* addition */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DENS_MAT & subtraction)
|
virtual void operator-=(const DENS_MAT & /* subtraction */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(double subtracts)
|
virtual void operator-=(double /* subtracts */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DENS_MAT & multiplier)
|
virtual void operator*=(const DENS_MAT & /* multiplier */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(double multiplier)
|
virtual void operator*=(double /* multiplier */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DENS_MAT & divisor)
|
virtual void operator/=(const DENS_MAT & /* divisor */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(double divisor)
|
virtual void operator/=(double /* divisor */)
|
||||||
{throw ATC_Error("Cannot modify type-based atom mass");};
|
{throw ATC_Error("Cannot modify type-based atom mass");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -182,39 +182,39 @@ namespace ATC {
|
|||||||
{throw ATC_Error("ComputedAtomQuantity::set_quantity - Cannot modify computed per atom quantities"); return quantity_;};
|
{throw ATC_Error("ComputedAtomQuantity::set_quantity - Cannot modify computed per atom quantities"); return quantity_;};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const DENS_MAT & target)
|
virtual void operator=(const DENS_MAT & /* target */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DENS_MAT & addition)
|
virtual void operator+=(const DENS_MAT & /* addition */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(double addition)
|
virtual void operator+=(double /* addition */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DENS_MAT & subtraction)
|
virtual void operator-=(const DENS_MAT & /* subtraction */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator-= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator-= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(double subtraction)
|
virtual void operator-=(double /* subtraction */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator-= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator-= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DENS_MAT & multiplier)
|
virtual void operator*=(const DENS_MAT & /* multiplier */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator*= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator*= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(double multiplier)
|
virtual void operator*=(double /* multiplier */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator*= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator*= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DENS_MAT & divisor)
|
virtual void operator/=(const DENS_MAT & /* divisor */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator/= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator/= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(double divisor)
|
virtual void operator/=(double /* divisor */)
|
||||||
{throw ATC_Error("ComputedAtomQuantity::operator/= - Cannot modify computed per atom quantities");};
|
{throw ATC_Error("ComputedAtomQuantity::operator/= - Cannot modify computed per atom quantities");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|||||||
@ -123,7 +123,7 @@ namespace ATC {
|
|||||||
// KernelFunction
|
// KernelFunction
|
||||||
//------------------------------------------------------------------------
|
//------------------------------------------------------------------------
|
||||||
// constructor
|
// constructor
|
||||||
KernelFunction::KernelFunction(int nparameters, double* parameters):
|
KernelFunction::KernelFunction(int /* nparameters */, double* parameters):
|
||||||
Rc_(0),invRc_(0),nsd_(3),
|
Rc_(0),invRc_(0),nsd_(3),
|
||||||
lammpsInterface_(LammpsInterface::instance())
|
lammpsInterface_(LammpsInterface::instance())
|
||||||
{
|
{
|
||||||
@ -286,7 +286,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionStep::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionStep::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
@ -378,7 +378,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionCell::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionCell::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
@ -518,7 +518,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionCubicSphere::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionCubicSphere::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
@ -548,7 +548,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionQuarticSphere::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionQuarticSphere::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
@ -581,7 +581,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionCubicCyl::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionCubicCyl::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
@ -614,7 +614,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionQuarticCyl::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionQuarticCyl::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
@ -646,7 +646,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionCubicBar::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionCubicBar::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
@ -719,7 +719,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
|
|
||||||
// function derivative value
|
// function derivative value
|
||||||
void KernelFunctionQuarticBar::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const
|
void KernelFunctionQuarticBar::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const
|
||||||
{
|
{
|
||||||
deriv.reset(nsd_);
|
deriv.reset(nsd_);
|
||||||
}
|
}
|
||||||
|
|||||||
@ -83,7 +83,7 @@ namespace ATC {
|
|||||||
// function derivative
|
// function derivative
|
||||||
virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
|
virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
|
||||||
// bond function value
|
// bond function value
|
||||||
virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2) const
|
virtual double bond(DENS_VEC& /* xa */, DENS_VEC& /* xb */, double lam1, double lam2) const
|
||||||
{ return lam2-lam1; }
|
{ return lam2-lam1; }
|
||||||
};
|
};
|
||||||
|
|
||||||
@ -105,7 +105,7 @@ namespace ATC {
|
|||||||
// function derivative
|
// function derivative
|
||||||
virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
|
virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
|
||||||
// bond function value
|
// bond function value
|
||||||
virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2) const
|
virtual double bond(DENS_VEC& /* xa */, DENS_VEC& /* xb */, double lam1, double lam2) const
|
||||||
{return lam2 -lam1;}
|
{return lam2 -lam1;}
|
||||||
// bond intercept values : origin is the node position
|
// bond intercept values : origin is the node position
|
||||||
void bond_intercepts(DENS_VEC& xa, DENS_VEC& xb,
|
void bond_intercepts(DENS_VEC& xa, DENS_VEC& xb,
|
||||||
|
|||||||
@ -32,7 +32,7 @@ namespace ATC {
|
|||||||
// parses and adjusts thermostat state based on
|
// parses and adjusts thermostat state based on
|
||||||
// user input, in the style of LAMMPS user input
|
// user input, in the style of LAMMPS user input
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool KinetoThermostat::modify(int narg, char **arg)
|
bool KinetoThermostat::modify(int /* narg */, char ** /* arg */)
|
||||||
{
|
{
|
||||||
bool foundMatch = false;
|
bool foundMatch = false;
|
||||||
return foundMatch;
|
return foundMatch;
|
||||||
@ -171,7 +171,7 @@ namespace ATC {
|
|||||||
// sets up the right-hand side of the
|
// sets up the right-hand side of the
|
||||||
// kinetostat equations
|
// kinetostat equations
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void VelocityRescaleCombined::set_kinetostat_rhs(DENS_MAT & rhs, double dt)
|
void VelocityRescaleCombined::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */)
|
||||||
{
|
{
|
||||||
rhs = ((atc_->mass_mat_md(VELOCITY)).quantity())*(velocity_.quantity());
|
rhs = ((atc_->mass_mat_md(VELOCITY)).quantity())*(velocity_.quantity());
|
||||||
rhs -= thermostatCorrection_->quantity();
|
rhs -= thermostatCorrection_->quantity();
|
||||||
@ -682,8 +682,8 @@ namespace ATC {
|
|||||||
// sets up and solves linear system for lambda, if the
|
// sets up and solves linear system for lambda, if the
|
||||||
// bool is true it iterators to a non-linear solution
|
// bool is true it iterators to a non-linear solution
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void KinetoThermostatGlcFs::compute_lambda(double dt,
|
void KinetoThermostatGlcFs::compute_lambda(double /* dt */,
|
||||||
bool iterateSolution)
|
bool /* iterateSolution */)
|
||||||
{
|
{
|
||||||
// ITERATIVE SOLUTION
|
// ITERATIVE SOLUTION
|
||||||
}
|
}
|
||||||
@ -692,7 +692,7 @@ namespace ATC {
|
|||||||
// output:
|
// output:
|
||||||
// adds all relevant output to outputData
|
// adds all relevant output to outputData
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void KinetoThermostatGlcFs::output(OUTPUT_LIST & outputData)
|
void KinetoThermostatGlcFs::output(OUTPUT_LIST & /* outputData */)
|
||||||
{
|
{
|
||||||
// DO NOT CALL INDIVIDUAL REGULATORS
|
// DO NOT CALL INDIVIDUAL REGULATORS
|
||||||
// OUTPUT TOTAL FORCE AND TOTAL POWER
|
// OUTPUT TOTAL FORCE AND TOTAL POWER
|
||||||
|
|||||||
@ -75,8 +75,11 @@ namespace ATC {
|
|||||||
|
|
||||||
KinetoThermostatShapeFunction(AtomicRegulator * kinetoThermostat,
|
KinetoThermostatShapeFunction(AtomicRegulator * kinetoThermostat,
|
||||||
int couplingMaxIterations,
|
int couplingMaxIterations,
|
||||||
const std::string & regulatorPrefix = "") : RegulatorMethod(kinetoThermostat),
|
const std::string & /* regulatorPrefix */) : RegulatorMethod(kinetoThermostat),
|
||||||
couplingMaxIterations_(couplingMaxIterations) {};
|
couplingMaxIterations_(couplingMaxIterations) {};
|
||||||
|
KinetoThermostatShapeFunction(AtomicRegulator * kinetoThermostat,
|
||||||
|
int couplingMaxIterations)
|
||||||
|
: RegulatorMethod(kinetoThermostat), couplingMaxIterations_(couplingMaxIterations) {};
|
||||||
|
|
||||||
virtual ~KinetoThermostatShapeFunction() {};
|
virtual ~KinetoThermostatShapeFunction() {};
|
||||||
|
|
||||||
@ -120,9 +123,9 @@ namespace ATC {
|
|||||||
virtual void initialize();
|
virtual void initialize();
|
||||||
|
|
||||||
/** applies kinetostat to atoms */
|
/** applies kinetostat to atoms */
|
||||||
virtual void apply_mid_predictor(double dt){};
|
virtual void apply_mid_predictor(double /* dt */){};
|
||||||
/** applies kinetostat to atoms */
|
/** applies kinetostat to atoms */
|
||||||
virtual void apply_post_corrector(double dt){};
|
virtual void apply_post_corrector(double /* dt */){};
|
||||||
|
|
||||||
/** local shape function matrices are incompatible with this mode */
|
/** local shape function matrices are incompatible with this mode */
|
||||||
virtual bool use_local_shape_functions() const {return false;};
|
virtual bool use_local_shape_functions() const {return false;};
|
||||||
@ -142,15 +145,17 @@ namespace ATC {
|
|||||||
|
|
||||||
// disable un-needed functionality
|
// disable un-needed functionality
|
||||||
/** does initial filtering operations before main computation */
|
/** does initial filtering operations before main computation */
|
||||||
virtual void apply_pre_filtering(double dt){};
|
virtual void apply_pre_filtering(double /* dt */){};
|
||||||
/** applies kinetostat correction to atoms */
|
/** applies kinetostat correction to atoms */
|
||||||
virtual void apply_kinetostat(double dt) {};
|
virtual void apply_kinetostat(double /* dt */) {};
|
||||||
/** computes the nodal FE force applied by the kinetostat */
|
/** computes the nodal FE force applied by the kinetostat */
|
||||||
virtual void compute_nodal_lambda_force(double dt){};
|
virtual void compute_nodal_lambda_force(double /* dt */){};
|
||||||
/** apply any required corrections for localized kinetostats */
|
/** apply any required corrections for localized kinetostats */
|
||||||
virtual void apply_localization_correction(const DENS_MAT & source,
|
virtual void apply_localization_correction(const DENS_MAT & /* source */,
|
||||||
DENS_MAT & nodalField,
|
DENS_MAT & /* nodalField */,
|
||||||
double weight = 1.){};
|
double /* weight */){};
|
||||||
|
virtual void apply_localization_correction(const DENS_MAT & /* source */,
|
||||||
|
DENS_MAT & /* nodalField */){};
|
||||||
|
|
||||||
private:
|
private:
|
||||||
|
|
||||||
@ -177,7 +182,7 @@ namespace ATC {
|
|||||||
|
|
||||||
// deactivate un-needed methods
|
// deactivate un-needed methods
|
||||||
/** applies thermostat to atoms in the post-corrector phase */
|
/** applies thermostat to atoms in the post-corrector phase */
|
||||||
virtual void apply_post_corrector(double dt){};
|
virtual void apply_post_corrector(double /* dt */){};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
@ -187,7 +192,7 @@ namespace ATC {
|
|||||||
|
|
||||||
// deactivate un-needed methods
|
// deactivate un-needed methods
|
||||||
/** apply solution to atomic quantities */
|
/** apply solution to atomic quantities */
|
||||||
virtual void apply_to_atoms(PerAtomQuantity<double> * atomVelocities){};
|
virtual void apply_to_atoms(PerAtomQuantity<double> * /* atomVelocities */){};
|
||||||
|
|
||||||
/** construct the RHS vector */
|
/** construct the RHS vector */
|
||||||
virtual void set_rhs(DENS_MAT & rhs);
|
virtual void set_rhs(DENS_MAT & rhs);
|
||||||
@ -223,7 +228,7 @@ namespace ATC {
|
|||||||
virtual void apply_post_corrector(double dt);
|
virtual void apply_post_corrector(double dt);
|
||||||
|
|
||||||
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields)
|
virtual void compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{boundaryFlux_[TEMPERATURE] = 0.; boundaryFlux_[VELOCITY] = 0.;};
|
{boundaryFlux_[TEMPERATURE] = 0.; boundaryFlux_[VELOCITY] = 0.;};
|
||||||
|
|
||||||
/** get data for output */
|
/** get data for output */
|
||||||
@ -291,7 +296,7 @@ namespace ATC {
|
|||||||
|
|
||||||
// deactivate un-needed methods
|
// deactivate un-needed methods
|
||||||
/** applies thermostat to atoms in the post-corrector phase */
|
/** applies thermostat to atoms in the post-corrector phase */
|
||||||
virtual void apply_post_corrector(double dt){};
|
virtual void apply_post_corrector(double /* dt */){};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
@ -301,7 +306,7 @@ namespace ATC {
|
|||||||
|
|
||||||
// deactivate un-needed methods
|
// deactivate un-needed methods
|
||||||
/** apply solution to atomic quantities */
|
/** apply solution to atomic quantities */
|
||||||
virtual void apply_to_atoms(PerAtomQuantity<double> * atomVelocities){};
|
virtual void apply_to_atoms(PerAtomQuantity<double> * /* atomVelocities */){};
|
||||||
|
|
||||||
/** construct the RHS vector */
|
/** construct the RHS vector */
|
||||||
virtual void set_rhs(DENS_MAT & rhs);
|
virtual void set_rhs(DENS_MAT & rhs);
|
||||||
|
|||||||
@ -445,7 +445,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void GlcKinetostat::apply_to_atoms(PerAtomQuantity<double> * quantity,
|
void GlcKinetostat::apply_to_atoms(PerAtomQuantity<double> * quantity,
|
||||||
const DENS_MAT & lambdaAtom,
|
const DENS_MAT & lambdaAtom,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{
|
{
|
||||||
*quantity -= lambdaAtom;
|
*quantity -= lambdaAtom;
|
||||||
}
|
}
|
||||||
@ -576,7 +576,7 @@ namespace ATC {
|
|||||||
// sets up the right-hand side of the
|
// sets up the right-hand side of the
|
||||||
// kinetostat equations
|
// kinetostat equations
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void DisplacementGlc::set_kinetostat_rhs(DENS_MAT & rhs, double dt)
|
void DisplacementGlc::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */)
|
||||||
{
|
{
|
||||||
// form rhs : sum_a (hatN_Ia * x_ai) - (Upsilon)_Ii
|
// form rhs : sum_a (hatN_Ia * x_ai) - (Upsilon)_Ii
|
||||||
rhs = nodalAtomicMassWeightedDisplacement_->quantity();
|
rhs = nodalAtomicMassWeightedDisplacement_->quantity();
|
||||||
@ -922,7 +922,7 @@ namespace ATC {
|
|||||||
// sets up the right-hand side of the
|
// sets up the right-hand side of the
|
||||||
// kinetostat equations
|
// kinetostat equations
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void VelocityGlc::set_kinetostat_rhs(DENS_MAT & rhs, double dt)
|
void VelocityGlc::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */)
|
||||||
{
|
{
|
||||||
// form rhs : sum_a (hatN_Ia * x_ai) - (\dot{Upsilon})_Ii
|
// form rhs : sum_a (hatN_Ia * x_ai) - (\dot{Upsilon})_Ii
|
||||||
rhs = nodalAtomicMomentum_->quantity();
|
rhs = nodalAtomicMomentum_->quantity();
|
||||||
@ -1252,7 +1252,7 @@ namespace ATC {
|
|||||||
// sets up the RHS of the kinetostat equations
|
// sets up the RHS of the kinetostat equations
|
||||||
// for the coupling parameter lambda
|
// for the coupling parameter lambda
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void StressFlux::set_kinetostat_rhs(DENS_MAT & rhs, double dt)
|
void StressFlux::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */)
|
||||||
{
|
{
|
||||||
// (a) for flux based :
|
// (a) for flux based :
|
||||||
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
||||||
@ -1381,7 +1381,7 @@ namespace ATC {
|
|||||||
// computes the boundary flux to be consistent with
|
// computes the boundary flux to be consistent with
|
||||||
// the controller
|
// the controller
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void StressFluxGhost::compute_boundary_flux(FIELDS & fields)
|
void StressFluxGhost::compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{
|
{
|
||||||
// This is only used in computation of atomic sources
|
// This is only used in computation of atomic sources
|
||||||
boundaryFlux_[VELOCITY] = 0.;
|
boundaryFlux_[VELOCITY] = 0.;
|
||||||
@ -1407,7 +1407,7 @@ namespace ATC {
|
|||||||
// sets up the RHS of the kinetostat equations
|
// sets up the RHS of the kinetostat equations
|
||||||
// for the coupling parameter lambda
|
// for the coupling parameter lambda
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void StressFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double dt)
|
void StressFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */)
|
||||||
{
|
{
|
||||||
// (a) for flux based :
|
// (a) for flux based :
|
||||||
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
||||||
@ -1985,7 +1985,7 @@ namespace ATC {
|
|||||||
// sets up the RHS of the kinetostat equations
|
// sets up the RHS of the kinetostat equations
|
||||||
// for the coupling parameter lambda
|
// for the coupling parameter lambda
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void KinetostatFlux::set_kinetostat_rhs(DENS_MAT & rhs, double dt)
|
void KinetostatFlux::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */)
|
||||||
{
|
{
|
||||||
// (a) for flux based :
|
// (a) for flux based :
|
||||||
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
||||||
@ -2056,7 +2056,7 @@ namespace ATC {
|
|||||||
// computes the boundary flux to be consistent with
|
// computes the boundary flux to be consistent with
|
||||||
// the controller
|
// the controller
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void KinetostatFluxGhost::compute_boundary_flux(FIELDS & fields)
|
void KinetostatFluxGhost::compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{
|
{
|
||||||
// This is only used in computation of atomic sources
|
// This is only used in computation of atomic sources
|
||||||
boundaryFlux_[VELOCITY] = 0.;
|
boundaryFlux_[VELOCITY] = 0.;
|
||||||
@ -2086,7 +2086,7 @@ namespace ATC {
|
|||||||
// sets up the RHS of the kinetostat equations
|
// sets up the RHS of the kinetostat equations
|
||||||
// for the coupling parameter lambda
|
// for the coupling parameter lambda
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void KinetostatFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double dt)
|
void KinetostatFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */)
|
||||||
{
|
{
|
||||||
// (a) for flux based :
|
// (a) for flux based :
|
||||||
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
// form rhs : \int N_I r dV - \sum_g N_Ig^* f_g
|
||||||
@ -2348,7 +2348,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void KinetostatFixed::add_to_momentum(const DENS_MAT & nodalLambdaForce,
|
void KinetostatFixed::add_to_momentum(const DENS_MAT & nodalLambdaForce,
|
||||||
DENS_MAT & deltaMomentum,
|
DENS_MAT & deltaMomentum,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{
|
{
|
||||||
deltaMomentum.resize(nNodes_,nsd_);
|
deltaMomentum.resize(nNodes_,nsd_);
|
||||||
const set<int> & regulatedNodes(regulatedNodes_->quantity());
|
const set<int> & regulatedNodes(regulatedNodes_->quantity());
|
||||||
|
|||||||
@ -129,9 +129,11 @@ namespace ATC {
|
|||||||
double dt=0.);
|
double dt=0.);
|
||||||
|
|
||||||
/** apply any required corrections for localized kinetostats */
|
/** apply any required corrections for localized kinetostats */
|
||||||
virtual void apply_localization_correction(const DENS_MAT & source,
|
virtual void apply_localization_correction(const DENS_MAT & /* source */,
|
||||||
DENS_MAT & nodalField,
|
DENS_MAT & /* nodalField */,
|
||||||
double weight = 1.){};
|
double /* weight */){};
|
||||||
|
virtual void apply_localization_correction(const DENS_MAT & /* source */,
|
||||||
|
DENS_MAT & /* nodalField */){};
|
||||||
|
|
||||||
// member data
|
// member data
|
||||||
/** nodeset corresponding to Hoover coupling */
|
/** nodeset corresponding to Hoover coupling */
|
||||||
@ -761,7 +763,7 @@ namespace ATC {
|
|||||||
virtual void apply_post_corrector(double dt);
|
virtual void apply_post_corrector(double dt);
|
||||||
|
|
||||||
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields)
|
virtual void compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{boundaryFlux_[VELOCITY] = 0.;};
|
{boundaryFlux_[VELOCITY] = 0.;};
|
||||||
|
|
||||||
/** determine if local shape function matrices are needed */
|
/** determine if local shape function matrices are needed */
|
||||||
|
|||||||
@ -902,7 +902,7 @@ int LammpsInterface::reset_ghosts(int deln) const
|
|||||||
|
|
||||||
//* energy for interactions within the shortrange cutoff
|
//* energy for interactions within the shortrange cutoff
|
||||||
double LammpsInterface::shortrange_energy(double *coord,
|
double LammpsInterface::shortrange_energy(double *coord,
|
||||||
int itype, int id, double max) const
|
int itype, int id, double /* max */) const
|
||||||
{
|
{
|
||||||
LAMMPS_NS::Atom * atom = lammps_->atom;
|
LAMMPS_NS::Atom * atom = lammps_->atom;
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
@ -1293,7 +1293,7 @@ int LammpsInterface::nsteps() const { return lammps_->update->nsteps; }
|
|||||||
|
|
||||||
int LammpsInterface::sbmask(int j) const {return j >> SBBITS & 3; }
|
int LammpsInterface::sbmask(int j) const {return j >> SBBITS & 3; }
|
||||||
|
|
||||||
void LammpsInterface::set_list(int id, LAMMPS_NS::NeighList *ptr) { list_ = ptr; }
|
void LammpsInterface::set_list(int /* id */, LAMMPS_NS::NeighList *ptr) { list_ = ptr; }
|
||||||
|
|
||||||
int LammpsInterface::neighbor_list_inum() const { return list_->inum; }
|
int LammpsInterface::neighbor_list_inum() const { return list_->inum; }
|
||||||
|
|
||||||
|
|||||||
@ -816,7 +816,7 @@ void Material::inv_effective_mass(
|
|||||||
};
|
};
|
||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void Material::heat_flux(
|
void Material::heat_flux(
|
||||||
const FIELD_MATS & fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS & gradFields,
|
const GRAD_FIELD_MATS & gradFields,
|
||||||
DENS_MAT_VEC & flux) const
|
DENS_MAT_VEC & flux) const
|
||||||
{
|
{
|
||||||
@ -865,7 +865,7 @@ bool Material::electron_drag_power(
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
bool Material::electron_recombination(
|
bool Material::electron_recombination(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
DENS_MAT & recombination) const
|
DENS_MAT & recombination) const
|
||||||
{
|
{
|
||||||
// 1/tau (n - n0)
|
// 1/tau (n - n0)
|
||||||
@ -937,7 +937,7 @@ void Material::electron_flux(
|
|||||||
}
|
}
|
||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void Material::electric_field(
|
void Material::electric_field(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &flux) const
|
DENS_MAT_VEC &flux) const
|
||||||
{
|
{
|
||||||
@ -950,7 +950,7 @@ void Material::electric_field(
|
|||||||
}
|
}
|
||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void Material::electric_displacement(
|
void Material::electric_displacement(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &flux) const
|
DENS_MAT_VEC &flux) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -248,7 +248,7 @@ DenseMatrix<T> operator-(const Matrix<T> &A, const Matrix<T> &B)
|
|||||||
//* performs a matrix-matrix multiply with general type implementation
|
//* performs a matrix-matrix multiply with general type implementation
|
||||||
template<typename T>
|
template<typename T>
|
||||||
void MultAB(const Matrix<T> &A, const Matrix<T> &B, DenseMatrix<T> &C,
|
void MultAB(const Matrix<T> &A, const Matrix<T> &B, DenseMatrix<T> &C,
|
||||||
const bool At, const bool Bt, T a, T b)
|
const bool At, const bool Bt, T /* a */, T b)
|
||||||
{
|
{
|
||||||
const INDEX sA[2] = {A.nRows(), A.nCols()}; // m is sA[At] k is sA[!At]
|
const INDEX sA[2] = {A.nRows(), A.nCols()}; // m is sA[At] k is sA[!At]
|
||||||
const INDEX sB[2] = {B.nRows(), B.nCols()}; // k is sB[Bt] n is sB[!Bt]
|
const INDEX sB[2] = {B.nRows(), B.nCols()}; // k is sB[Bt] n is sB[!Bt]
|
||||||
|
|||||||
@ -20,7 +20,7 @@ namespace ATC {
|
|||||||
/** constructor, takes a filename */
|
/** constructor, takes a filename */
|
||||||
MeshReader::MeshReader(string filename,
|
MeshReader::MeshReader(string filename,
|
||||||
Array<bool> periodicity,
|
Array<bool> periodicity,
|
||||||
double tol)
|
double /* tol */)
|
||||||
: meshfile_(filename),
|
: meshfile_(filename),
|
||||||
periodicity_(periodicity),
|
periodicity_(periodicity),
|
||||||
nNodes_(0),
|
nNodes_(0),
|
||||||
|
|||||||
@ -165,7 +165,7 @@ namespace ATC {
|
|||||||
// Constructor
|
// Constructor
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
SmallMoleculeSet::SmallMoleculeSet(ATC_Method * atc, int groupBit,
|
SmallMoleculeSet::SmallMoleculeSet(ATC_Method * atc, int groupBit,
|
||||||
PerAtomQuantity<int> * bondList, PerAtomQuantity<int> * numBond) :
|
PerAtomQuantity<int> * bondList, PerAtomQuantity<int> * /* numBond */) :
|
||||||
MoleculeSet(atc,groupBit),
|
MoleculeSet(atc,groupBit),
|
||||||
bondList_(bondList)
|
bondList_(bondList)
|
||||||
{
|
{
|
||||||
|
|||||||
@ -20,7 +20,7 @@ class TangentOperator {
|
|||||||
public:
|
public:
|
||||||
TangentOperator(){};
|
TangentOperator(){};
|
||||||
virtual ~TangentOperator(){};
|
virtual ~TangentOperator(){};
|
||||||
virtual void function(const VECTOR & x, DENS_VEC & f) {}; // =0;
|
virtual void function(const VECTOR & /* x */, DENS_VEC & /* f */) {}; // =0;
|
||||||
virtual void tangent(const VECTOR & x, DENS_VEC & f, MATRIX & dfdx) =0;
|
virtual void tangent(const VECTOR & x, DENS_VEC & f, MATRIX & dfdx) =0;
|
||||||
//virtual void function(const VECTOR & x, VECTOR & f) {}; // =0;
|
//virtual void function(const VECTOR & x, VECTOR & f) {}; // =0;
|
||||||
//virtual void tangent(const VECTOR & x, VECTOR & f, MATRIX & dfdx) {}; // =0;
|
//virtual void tangent(const VECTOR & x, VECTOR & f, MATRIX & dfdx) {}; // =0;
|
||||||
|
|||||||
@ -792,7 +792,7 @@ void OutputManager::write_data_vtk(OUTPUT_LIST *data)
|
|||||||
}
|
}
|
||||||
|
|
||||||
/** write (ensight gold : ASCII "C" format) dictionary */
|
/** write (ensight gold : ASCII "C" format) dictionary */
|
||||||
void OutputManager::write_dictionary(double time, OUTPUT_LIST *data)
|
void OutputManager::write_dictionary(double /* time */, OUTPUT_LIST *data)
|
||||||
{
|
{
|
||||||
// file names
|
// file names
|
||||||
string dict_file_name = outputPrefix_ + ".case";
|
string dict_file_name = outputPrefix_ + ".case";
|
||||||
|
|||||||
@ -177,7 +177,7 @@ namespace ATC {
|
|||||||
//-----------------------------------------------------------------
|
//-----------------------------------------------------------------
|
||||||
template <typename T>
|
template <typename T>
|
||||||
int PerAtomQuantity<T>::pack_comm(int index, double *buf,
|
int PerAtomQuantity<T>::pack_comm(int index, double *buf,
|
||||||
int pbc_flag, int *pbc)
|
int /* pbc_flag */, int * /* pbc */)
|
||||||
{
|
{
|
||||||
if (this->need_reset()) this->reset();
|
if (this->need_reset()) this->reset();
|
||||||
DenseMatrix<T> & myQuantity(this->quantity_);
|
DenseMatrix<T> & myQuantity(this->quantity_);
|
||||||
@ -256,7 +256,7 @@ namespace ATC {
|
|||||||
//-----------------------------------------------------------------
|
//-----------------------------------------------------------------
|
||||||
template <typename T>
|
template <typename T>
|
||||||
int LammpsAtomQuantity<T>::pack_comm(int index, double *buf,
|
int LammpsAtomQuantity<T>::pack_comm(int index, double *buf,
|
||||||
int pbc_flag, int *pbc)
|
int /* pbc_flag */, int * /* pbc */)
|
||||||
{
|
{
|
||||||
if (this->need_reset()) this->reset();
|
if (this->need_reset()) this->reset();
|
||||||
int bufIdx = 0;
|
int bufIdx = 0;
|
||||||
@ -550,7 +550,7 @@ namespace ATC {
|
|||||||
//-----------------------------------------------------------------
|
//-----------------------------------------------------------------
|
||||||
template <typename T>
|
template <typename T>
|
||||||
int PerAtomDiagonalMatrix<T>::pack_comm(int index, double *buf,
|
int PerAtomDiagonalMatrix<T>::pack_comm(int index, double *buf,
|
||||||
int pbc_flag, int *pbc)
|
int /* pbc_flag */, int * /* pbc */)
|
||||||
{
|
{
|
||||||
if (this->need_reset()) this->reset();
|
if (this->need_reset()) this->reset();
|
||||||
DiagonalMatrix<T> & myQuantity(this->quantity_);
|
DiagonalMatrix<T> & myQuantity(this->quantity_);
|
||||||
@ -756,8 +756,8 @@ namespace ATC {
|
|||||||
// pack values in local atom-based arrays for passing to ghosts on another proc
|
// pack values in local atom-based arrays for passing to ghosts on another proc
|
||||||
//-----------------------------------------------------------------
|
//-----------------------------------------------------------------
|
||||||
template <typename T>
|
template <typename T>
|
||||||
int PerAtomSparseMatrix<T>::pack_comm(int index, double *buf,
|
int PerAtomSparseMatrix<T>::pack_comm(int /* index */, double * /* buf */,
|
||||||
int pbc_flag, int *pbc)
|
int /* pbc_flag */, int */* pbc */)
|
||||||
{
|
{
|
||||||
return 0;
|
return 0;
|
||||||
}
|
}
|
||||||
@ -766,7 +766,7 @@ namespace ATC {
|
|||||||
// unpack values in local atom-based arrays for passing to ghosts on another proc
|
// unpack values in local atom-based arrays for passing to ghosts on another proc
|
||||||
//-----------------------------------------------------------------
|
//-----------------------------------------------------------------
|
||||||
template <typename T>
|
template <typename T>
|
||||||
int PerAtomSparseMatrix<T>::unpack_comm(int index, double *buf)
|
int PerAtomSparseMatrix<T>::unpack_comm(int /* index */, double * /* buf */)
|
||||||
{
|
{
|
||||||
return 0;
|
return 0;
|
||||||
}
|
}
|
||||||
|
|||||||
@ -274,26 +274,26 @@ namespace ATC {
|
|||||||
virtual int memory_usage() const {return 0;};
|
virtual int memory_usage() const {return 0;};
|
||||||
|
|
||||||
/** packs up data for parallel transfer when atoms change processors */
|
/** packs up data for parallel transfer when atoms change processors */
|
||||||
virtual int pack_exchange(int i, double *buffer) {return 0;};
|
virtual int pack_exchange(int /* i */, double */* buffer */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer when atoms change processors */
|
/** unpacks data after parallel transfer when atoms change processors */
|
||||||
virtual int unpack_exchange(int i, double *buffer) {return 0;};
|
virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** packs up data for parallel transfer to ghost atoms on other processors */
|
/** packs up data for parallel transfer to ghost atoms on other processors */
|
||||||
virtual int pack_comm(int index, double *buf,
|
virtual int pack_comm(int /* index */, double * /* buf */,
|
||||||
int pbc_flag, int *pbc) {return 0;};
|
int /* pbc_flag */, int * /* pbc */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer to ghost atoms on other processors */
|
/** unpacks data after parallel transfer to ghost atoms on other processors */
|
||||||
virtual int unpack_comm(int index, double *buf) {return 0;};
|
virtual int unpack_comm(int /* index */, double * /* buf */) {return 0;};
|
||||||
|
|
||||||
/** returns size of per-atom communication */
|
/** returns size of per-atom communication */
|
||||||
virtual int size_comm() const {return 0;};
|
virtual int size_comm() const {return 0;};
|
||||||
|
|
||||||
/** changes size of temperary lammps storage data if transfer is being used */
|
/** changes size of temperary lammps storage data if transfer is being used */
|
||||||
virtual void grow_lammps_array(int nmax, const std::string & tag) {};
|
virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {};
|
||||||
|
|
||||||
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
||||||
virtual void copy_lammps_array(int i, int j) {};
|
virtual void copy_lammps_array(int /* i */, int /* j */) {};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
@ -396,43 +396,43 @@ namespace ATC {
|
|||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const DenseMatrix<T> & target)
|
virtual void operator=(const DenseMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::set_quantity - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::set_quantity - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DenseMatrix<T> & addition)
|
virtual void operator+=(const DenseMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DenseMatrix<T> & subtraction)
|
virtual void operator-=(const DenseMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DenseMatrix<T> & multiplier)
|
virtual void operator*=(const DenseMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DenseMatrix<T> & divisor)
|
virtual void operator/=(const DenseMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("ProtectedClonedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedClonedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -517,43 +517,43 @@ namespace ATC {
|
|||||||
{throw ATC_Error("ProtectedAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
{throw ATC_Error("ProtectedAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const DenseMatrix<T> & target)
|
virtual void operator=(const DenseMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::set_quantity - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::set_quantity - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DenseMatrix<T> & addition)
|
virtual void operator+=(const DenseMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DenseMatrix<T> & subtraction)
|
virtual void operator-=(const DenseMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DenseMatrix<T> & multiplier)
|
virtual void operator*=(const DenseMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DenseMatrix<T> & divisor)
|
virtual void operator/=(const DenseMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("ProtectedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -646,43 +646,43 @@ namespace ATC {
|
|||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const DenseMatrix<T> & target)
|
virtual void operator=(const DenseMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::set_quantity - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::set_quantity - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DenseMatrix<T> & addition)
|
virtual void operator+=(const DenseMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DenseMatrix<T> & subtraction)
|
virtual void operator-=(const DenseMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DenseMatrix<T> & multiplier)
|
virtual void operator*=(const DenseMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DenseMatrix<T> & divisor)
|
virtual void operator/=(const DenseMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedLammpsAtomQuantity::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -734,16 +734,16 @@ namespace ATC {
|
|||||||
virtual int memory_usage() const {return 0;};
|
virtual int memory_usage() const {return 0;};
|
||||||
|
|
||||||
/** packs up data for parallel transfer */
|
/** packs up data for parallel transfer */
|
||||||
virtual int pack_exchange(int i, double *buffer) {return 0;};
|
virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer */
|
/** unpacks data after parallel transfer */
|
||||||
virtual int unpack_exchange(int i, double *buffer) {return 0;};
|
virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** changes size of temperary lammps storage data if transfer is being used */
|
/** changes size of temperary lammps storage data if transfer is being used */
|
||||||
virtual void grow_lammps_array(int nmax, const std::string & tag) {};
|
virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {};
|
||||||
|
|
||||||
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
||||||
virtual void copy_lammps_array(int i, int j) {};
|
virtual void copy_lammps_array(int /* i */, int /* j */) {};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
@ -791,16 +791,16 @@ namespace ATC {
|
|||||||
virtual int memory_usage() const {return 0;};
|
virtual int memory_usage() const {return 0;};
|
||||||
|
|
||||||
/** packs up data for parallel transfer */
|
/** packs up data for parallel transfer */
|
||||||
virtual int pack_exchange(int i, double *buffer) {return 0;};
|
virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer */
|
/** unpacks data after parallel transfer */
|
||||||
virtual int unpack_exchange(int i, double *buffer) {return 0;};
|
virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** changes size of temperary lammps storage data if transfer is being used */
|
/** changes size of temperary lammps storage data if transfer is being used */
|
||||||
virtual void grow_lammps_array(int nmax, const std::string & tag) {};
|
virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {};
|
||||||
|
|
||||||
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
||||||
virtual void copy_lammps_array(int i, int j) {};
|
virtual void copy_lammps_array(int /* i */, int /* j */) {};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
@ -1066,43 +1066,43 @@ namespace ATC {
|
|||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const DiagonalMatrix<T> & target)
|
virtual void operator=(const DiagonalMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::set_quantity - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::set_quantity - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DiagonalMatrix<T> & addition)
|
virtual void operator+=(const DiagonalMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DiagonalMatrix<T> & subtraction)
|
virtual void operator-=(const DiagonalMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DiagonalMatrix<T> & multiplier)
|
virtual void operator*=(const DiagonalMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DiagonalMatrix<T> & divisor)
|
virtual void operator/=(const DiagonalMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomDiagonalMatrix::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -1331,43 +1331,43 @@ namespace ATC {
|
|||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;};
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const SparseMatrix<T> & target)
|
virtual void operator=(const SparseMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::set_quantity - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::set_quantity - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const SparseMatrix<T> & addition)
|
virtual void operator+=(const SparseMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator+= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator+= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const SparseMatrix<T> & subtraction)
|
virtual void operator-=(const SparseMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator-= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator-= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const SparseMatrix<T> & multiplier)
|
virtual void operator*=(const SparseMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator*= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator*= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const SparseMatrix<T> & divisor)
|
virtual void operator/=(const SparseMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("ProtectedAtomSparseMatrix::operator/= - Cannot modify protected per atom quantities");};
|
{throw ATC_Error("ProtectedAtomSparseMatrix::operator/= - Cannot modify protected per atom quantities");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -1420,27 +1420,27 @@ namespace ATC {
|
|||||||
virtual int memory_usage() const {return 0;};
|
virtual int memory_usage() const {return 0;};
|
||||||
|
|
||||||
/** packs up data for parallel transfer when atoms change processors */
|
/** packs up data for parallel transfer when atoms change processors */
|
||||||
virtual int pack_exchange(int i, double *buffer) {return 0;};
|
virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer when atoms change processors */
|
/** unpacks data after parallel transfer when atoms change processors */
|
||||||
virtual int unpack_exchange(int i, double *buffer) {return 0;};
|
virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
// pack/unpack_comm only valid if the quantity is over all real and processor ghost atoms
|
// pack/unpack_comm only valid if the quantity is over all real and processor ghost atoms
|
||||||
/** packs up data for parallel transfer to ghost atoms on other processors */
|
/** packs up data for parallel transfer to ghost atoms on other processors */
|
||||||
virtual int pack_comm(int index, double *buf,
|
virtual int pack_comm(int /* index */, double * /* buf */,
|
||||||
int pbc_flag, int *pbc) {return 0;};
|
int /* pbc_flag */, int * /* pbc */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer to ghost atoms on other processors */
|
/** unpacks data after parallel transfer to ghost atoms on other processors */
|
||||||
virtual int unpack_comm(int index, double *buf) {return 0;};
|
virtual int unpack_comm(int /* index */, double * /* buf */) {return 0;};
|
||||||
|
|
||||||
/** returns per-atom size of communicated data */
|
/** returns per-atom size of communicated data */
|
||||||
virtual int size_comm() const {return 0;};
|
virtual int size_comm() const {return 0;};
|
||||||
|
|
||||||
/** changes size of temperary lammps storage data if transfer is being used */
|
/** changes size of temperary lammps storage data if transfer is being used */
|
||||||
virtual void grow_lammps_array(int nmax, const std::string & tag) {};
|
virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {};
|
||||||
|
|
||||||
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
||||||
virtual void copy_lammps_array(int i, int j) {};
|
virtual void copy_lammps_array(int /* i */, int /* j */) {};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
|
|||||||
@ -1129,7 +1129,7 @@ namespace ATC {
|
|||||||
FluctuatingKineticTensor::FluctuatingKineticTensor(ATC_Method * atc,
|
FluctuatingKineticTensor::FluctuatingKineticTensor(ATC_Method * atc,
|
||||||
PerAtomQuantity<double> * atomVelocities,
|
PerAtomQuantity<double> * atomVelocities,
|
||||||
PerAtomQuantity<double> * atomMasses,
|
PerAtomQuantity<double> * atomMasses,
|
||||||
PerAtomQuantity<double> * atomMeanVelocities,
|
PerAtomQuantity<double> * /* atomMeanVelocities */,
|
||||||
AtomType atomType) :
|
AtomType atomType) :
|
||||||
ProtectedAtomQuantity<double>(atc,6,atomType),
|
ProtectedAtomQuantity<double>(atc,6,atomType),
|
||||||
atomVelocities_(atomVelocities),
|
atomVelocities_(atomVelocities),
|
||||||
|
|||||||
@ -1045,26 +1045,26 @@ namespace ATC {
|
|||||||
virtual int memory_usage() const {return 0;};
|
virtual int memory_usage() const {return 0;};
|
||||||
|
|
||||||
/** packs up data for parallel transfer when atoms change processors */
|
/** packs up data for parallel transfer when atoms change processors */
|
||||||
virtual int pack_exchange(int i, double *buffer) {return 0;};
|
virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer when atoms change processors */
|
/** unpacks data after parallel transfer when atoms change processors */
|
||||||
virtual int unpack_exchange(int i, double *buffer) {return 0;};
|
virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;};
|
||||||
|
|
||||||
/** packs up data for parallel transfer to ghost atoms on other processors */
|
/** packs up data for parallel transfer to ghost atoms on other processors */
|
||||||
virtual int pack_comm(int index, double *buf,
|
virtual int pack_comm(int /* index */, double * /* buf */,
|
||||||
int pbc_flag, int *pbc) {return 0;};
|
int /* pbc_flag */, int * /* pbc */) {return 0;};
|
||||||
|
|
||||||
/** unpacks data after parallel transfer to ghost atoms on other processors */
|
/** unpacks data after parallel transfer to ghost atoms on other processors */
|
||||||
virtual int unpack_comm(int index, double *buf) {return 0;};
|
virtual int unpack_comm(int /* index */, double * /* buf */) {return 0;};
|
||||||
|
|
||||||
/** returns size of per-atom communication */
|
/** returns size of per-atom communication */
|
||||||
virtual int size_comm() const {return 0;};
|
virtual int size_comm() const {return 0;};
|
||||||
|
|
||||||
/** changes size of temperary lammps storage data if transfer is being used */
|
/** changes size of temperary lammps storage data if transfer is being used */
|
||||||
virtual void grow_lammps_array(int nmax, const std::string & tag) {};
|
virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {};
|
||||||
|
|
||||||
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
/** rearrange memory of temporary lammps storage data, called from copy_array */
|
||||||
virtual void copy_lammps_array(int i, int j) {};
|
virtual void copy_lammps_array(int /* i */, int /* j */) {};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|
||||||
|
|||||||
@ -281,7 +281,6 @@ void BondMatrixKernel::reset(void) const
|
|||||||
int nNodes = feMesh_->num_nodes_unique();
|
int nNodes = feMesh_->num_nodes_unique();
|
||||||
quantity_.reset(nNodes,nPairs);
|
quantity_.reset(nNodes,nPairs);
|
||||||
double lam1,lam2;
|
double lam1,lam2;
|
||||||
std::pair< int,int > pair_jk;
|
|
||||||
int heartbeatFreq = (nNodes <= 10 ? 1 : (int) nNodes / 10);
|
int heartbeatFreq = (nNodes <= 10 ? 1 : (int) nNodes / 10);
|
||||||
HeartBeat beat("computing bond matrix ",heartbeatFreq);
|
HeartBeat beat("computing bond matrix ",heartbeatFreq);
|
||||||
beat.start();
|
beat.start();
|
||||||
@ -337,7 +336,6 @@ void BondMatrixPartitionOfUnity::reset(void) const
|
|||||||
int nodes_per_element = feMesh_->num_nodes_per_element();
|
int nodes_per_element = feMesh_->num_nodes_per_element();
|
||||||
Array<int> node_list(nodes_per_element);
|
Array<int> node_list(nodes_per_element);
|
||||||
DENS_VEC shp(nodes_per_element);
|
DENS_VEC shp(nodes_per_element);
|
||||||
std::pair< int,int > pair_jk;
|
|
||||||
int heartbeatFreq = (int) nPairs / 10;
|
int heartbeatFreq = (int) nPairs / 10;
|
||||||
HeartBeat beat("computing bond matrix ",heartbeatFreq);
|
HeartBeat beat("computing bond matrix ",heartbeatFreq);
|
||||||
beat.start();
|
beat.start();
|
||||||
|
|||||||
@ -47,7 +47,7 @@ namespace ATC
|
|||||||
void initialize(void);
|
void initialize(void);
|
||||||
|
|
||||||
// set timescale parameters based on a given lengthscale
|
// set timescale parameters based on a given lengthscale
|
||||||
virtual void set_timescales(const double lengthscale) {};
|
virtual void set_timescales(const double /* lengthscale */) {};
|
||||||
|
|
||||||
/** access number of materials */
|
/** access number of materials */
|
||||||
int nMaterials(void) const { return materials_.size(); }
|
int nMaterials(void) const { return materials_.size(); }
|
||||||
|
|||||||
@ -71,7 +71,7 @@ PoissonSolver::~PoissonSolver()
|
|||||||
// Parser
|
// Parser
|
||||||
// --------------------------------------------------------------------
|
// --------------------------------------------------------------------
|
||||||
|
|
||||||
bool PoissonSolver::modify(int narg, char **arg)
|
bool PoissonSolver::modify(int /* narg */, char **arg)
|
||||||
{
|
{
|
||||||
bool match = false;
|
bool match = false;
|
||||||
/*! \page man_poisson_solver fix_modify AtC poisson_solver
|
/*! \page man_poisson_solver fix_modify AtC poisson_solver
|
||||||
|
|||||||
@ -104,7 +104,7 @@ namespace ATC {
|
|||||||
|
|
||||||
// solve ode with polynomial source : y'n + a_n-1 y'n-1 + ... = b_n x^n +...
|
// solve ode with polynomial source : y'n + a_n-1 y'n-1 + ... = b_n x^n +...
|
||||||
void integrate_ode(double x,
|
void integrate_ode(double x,
|
||||||
int na, double * a, double * y0, double * y, int nb, double *b )
|
int na, double * a, double * y0, double * y, int nb, double * /* b */ )
|
||||||
{
|
{
|
||||||
if (na == 2) {
|
if (na == 2) {
|
||||||
// particular
|
// particular
|
||||||
|
|||||||
@ -66,7 +66,7 @@ double fermi_dirac(const double E, const double T)
|
|||||||
M_ = sparseM.dense_copy();
|
M_ = sparseM.dense_copy();
|
||||||
}
|
}
|
||||||
//-----------------------------------------------------
|
//-----------------------------------------------------
|
||||||
bool SchrodingerSolver::solve(FIELDS & fields)
|
bool SchrodingerSolver::solve(FIELDS & /* fields */)
|
||||||
{
|
{
|
||||||
|
|
||||||
// typedef struct{float real, imag;} COMPLEX;
|
// typedef struct{float real, imag;} COMPLEX;
|
||||||
@ -132,7 +132,7 @@ double fermi_dirac(const double E, const double T)
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// compute charge density per slice
|
// compute charge density per slice
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool SliceSchrodingerSolver::solve(FIELDS & fields)
|
bool SliceSchrodingerSolver::solve(FIELDS & /* fields */)
|
||||||
{
|
{
|
||||||
// fields
|
// fields
|
||||||
DENS_MAT & psi = (atc_->field(ELECTRON_WAVEFUNCTION)).set_quantity();
|
DENS_MAT & psi = (atc_->field(ELECTRON_WAVEFUNCTION)).set_quantity();
|
||||||
@ -250,7 +250,7 @@ double fermi_dirac(const double E, const double T)
|
|||||||
{
|
{
|
||||||
}
|
}
|
||||||
//----------------------------------------------------------
|
//----------------------------------------------------------
|
||||||
bool SchrodingerPoissonManager::modify(int narg, char **arg)
|
bool SchrodingerPoissonManager::modify(int /* narg */, char **arg)
|
||||||
{
|
{
|
||||||
bool match = false;
|
bool match = false;
|
||||||
int argIndx = 0;
|
int argIndx = 0;
|
||||||
@ -350,7 +350,7 @@ double fermi_dirac(const double E, const double T)
|
|||||||
}
|
}
|
||||||
//----------------------------------------------------------------------
|
//----------------------------------------------------------------------
|
||||||
|
|
||||||
void SchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & fluxes)
|
void SchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & /* fluxes */)
|
||||||
{
|
{
|
||||||
if ((atc_->prescribed_data_manager()->all_fixed(ELECTRON_WAVEFUNCTION))
|
if ((atc_->prescribed_data_manager()->all_fixed(ELECTRON_WAVEFUNCTION))
|
||||||
&& (atc_->prescribed_data_manager()->all_fixed(ELECTRIC_POTENTIAL))) {
|
&& (atc_->prescribed_data_manager()->all_fixed(ELECTRIC_POTENTIAL))) {
|
||||||
@ -739,7 +739,7 @@ double fermi_dirac(const double E, const double T)
|
|||||||
if (solver_) delete solver_;
|
if (solver_) delete solver_;
|
||||||
}
|
}
|
||||||
//--------------------------------------------------------------------------
|
//--------------------------------------------------------------------------
|
||||||
void GlobalSliceSchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & fluxes)
|
void GlobalSliceSchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & /* fluxes */)
|
||||||
{
|
{
|
||||||
const DENS_MAT & phi = (atc_->fields_[ELECTRIC_POTENTIAL]).quantity();
|
const DENS_MAT & phi = (atc_->fields_[ELECTRIC_POTENTIAL]).quantity();
|
||||||
const DENS_MAT & n = (atc_->fields_[ELECTRON_DENSITY] ).quantity();
|
const DENS_MAT & n = (atc_->fields_[ELECTRON_DENSITY] ).quantity();
|
||||||
|
|||||||
@ -41,7 +41,7 @@ class SchrodingerSolver {
|
|||||||
virtual ~SchrodingerSolver(){};
|
virtual ~SchrodingerSolver(){};
|
||||||
|
|
||||||
/** parser */
|
/** parser */
|
||||||
bool modify(int narg, char **arg){ return false;}
|
bool modify(int /* narg */, char ** /* arg */){ return false;}
|
||||||
|
|
||||||
/** initialize */
|
/** initialize */
|
||||||
void initialize(void);
|
void initialize(void);
|
||||||
@ -103,7 +103,7 @@ class SliceSchrodingerSolver : public SchrodingerSolver {
|
|||||||
virtual ~SliceSchrodingerSolver(){};
|
virtual ~SliceSchrodingerSolver(){};
|
||||||
|
|
||||||
/** parser */
|
/** parser */
|
||||||
bool modify(int narg, char **arg){return false;}
|
bool modify(int /* narg */, char ** /* arg */){return false;}
|
||||||
|
|
||||||
/** initialize */
|
/** initialize */
|
||||||
void initialize(void);
|
void initialize(void);
|
||||||
|
|||||||
@ -498,7 +498,7 @@ TRIPLET<T> SparseMatrix<T>::triplet(INDEX i) const
|
|||||||
// full reset - completely wipes out all SparseMatrix data, zero is ignored
|
// full reset - completely wipes out all SparseMatrix data, zero is ignored
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
void SparseMatrix<T>::reset(INDEX rows, INDEX cols, bool zero)
|
void SparseMatrix<T>::reset(INDEX rows, INDEX cols, bool /* zero */)
|
||||||
{
|
{
|
||||||
_delete();
|
_delete();
|
||||||
_nRows = rows;
|
_nRows = rows;
|
||||||
@ -545,7 +545,7 @@ void SparseMatrix<T>::reset(const DenseMatrix<T>& D, double TOL)
|
|||||||
// copy - dangerous: ignores rows & columns
|
// copy - dangerous: ignores rows & columns
|
||||||
//-----------------------------------------------------------------------------
|
//-----------------------------------------------------------------------------
|
||||||
template<typename T>
|
template<typename T>
|
||||||
void SparseMatrix<T>::copy(const T * ptr, INDEX rows, INDEX cols)
|
void SparseMatrix<T>::copy(const T * /* ptr */, INDEX /* rows */, INDEX /* cols */)
|
||||||
{
|
{
|
||||||
std::cout << "SparseMatrix<T>::copy() has no effect.\n";
|
std::cout << "SparseMatrix<T>::copy() has no effect.\n";
|
||||||
throw;
|
throw;
|
||||||
|
|||||||
@ -106,7 +106,7 @@ std::string SparseVector<T>::to_string() const
|
|||||||
|
|
||||||
// Indexes the ith component of the vector or returns zero if not found.
|
// Indexes the ith component of the vector or returns zero if not found.
|
||||||
template<class T>
|
template<class T>
|
||||||
T SparseVector<T>::operator()(INDEX i, INDEX j) const
|
T SparseVector<T>::operator()(INDEX i, INDEX /* j */) const
|
||||||
{
|
{
|
||||||
STORE::const_iterator it = data_.find(i);
|
STORE::const_iterator it = data_.find(i);
|
||||||
if (it == data_.end()) return 0.0;
|
if (it == data_.end()) return 0.0;
|
||||||
@ -115,7 +115,7 @@ T SparseVector<T>::operator()(INDEX i, INDEX j) const
|
|||||||
|
|
||||||
// Indexes the ith component of the vector or returns zero if not found.
|
// Indexes the ith component of the vector or returns zero if not found.
|
||||||
template<class T>
|
template<class T>
|
||||||
T& SparseVector<T>::operator()(INDEX i, INDEX j)
|
T& SparseVector<T>::operator()(INDEX i, INDEX /* j */)
|
||||||
{
|
{
|
||||||
return data_[i];
|
return data_[i];
|
||||||
}
|
}
|
||||||
@ -129,7 +129,7 @@ template<class T> T SparseVector<T>::operator[](INDEX i) const
|
|||||||
// Indexes the ith component of the vector or returns zero if not found.
|
// Indexes the ith component of the vector or returns zero if not found.
|
||||||
template<class T> T& SparseVector<T>::operator[](INDEX i)
|
template<class T> T& SparseVector<T>::operator[](INDEX i)
|
||||||
{
|
{
|
||||||
return (*this)[i];
|
return (*this)(i);
|
||||||
}
|
}
|
||||||
|
|
||||||
// Returns a pair (index, value) for a nonzero in the vector.
|
// Returns a pair (index, value) for a nonzero in the vector.
|
||||||
@ -177,7 +177,7 @@ SparseVector<T>& SparseVector<T>::operator=(const SparseVector<T> &c)
|
|||||||
|
|
||||||
// Changes the size of the SparseVector
|
// Changes the size of the SparseVector
|
||||||
template<class T>
|
template<class T>
|
||||||
void SparseVector<T>::resize(INDEX nRows, INDEX nCols, bool copy)
|
void SparseVector<T>::resize(INDEX nRows, INDEX /* nCols */, bool copy)
|
||||||
{
|
{
|
||||||
length_ = nRows;
|
length_ = nRows;
|
||||||
STORE::iterator it;
|
STORE::iterator it;
|
||||||
@ -202,16 +202,14 @@ void SparseVector<T>::zero()
|
|||||||
|
|
||||||
|
|
||||||
template<class T>
|
template<class T>
|
||||||
void SparseVector<T>::copy(const T* ptr, INDEX nRows, INDEX nCols)
|
void SparseVector<T>::copy(const T* /* ptr */, INDEX /* nRows */, INDEX /* nCols */)
|
||||||
{
|
{
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
template<class T>
|
template<class T>
|
||||||
void SparseVector<T>::write_restart(FILE *F) const
|
void SparseVector<T>::write_restart(FILE */* F */) const
|
||||||
{
|
{
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|
||||||
// writes a stream to a matlab script to recreate this variable
|
// writes a stream to a matlab script to recreate this variable
|
||||||
|
|||||||
@ -37,7 +37,7 @@ namespace ATC {
|
|||||||
// modify
|
// modify
|
||||||
// parses inputs and modifies state of the filter
|
// parses inputs and modifies state of the filter
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool SpeciesTimeIntegrator::modify(int narg, char **arg)
|
bool SpeciesTimeIntegrator::modify(int /* narg */, char ** /* arg */)
|
||||||
{
|
{
|
||||||
bool match = false;
|
bool match = false;
|
||||||
|
|
||||||
@ -185,7 +185,7 @@ namespace ATC {
|
|||||||
// first time integration computations
|
// first time integration computations
|
||||||
// before FractionalStep step 2
|
// before FractionalStep step 2
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void SpeciesTimeIntegratorFractionalStep::pre_final_integrate1(double dt)
|
void SpeciesTimeIntegratorFractionalStep::pre_final_integrate1(double /* dt */)
|
||||||
{
|
{
|
||||||
// Compute MD contribution to FEM equation
|
// Compute MD contribution to FEM equation
|
||||||
|
|
||||||
@ -244,7 +244,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// pre_initial_integrate1
|
// pre_initial_integrate1
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void SpeciesTimeIntegratorFractionalStepFiltered::pre_final_integrate1(double dt)
|
void SpeciesTimeIntegratorFractionalStepFiltered::pre_final_integrate1(double /* dt */)
|
||||||
{
|
{
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -62,7 +62,7 @@ void deformation_gradient(const DENS_MAT_VEC &du, INDEX q, MATRIX &F)
|
|||||||
|
|
||||||
// E = 1/2 stress*strain for linear elastic models
|
// E = 1/2 stress*strain for linear elastic models
|
||||||
//=============================================================================
|
//=============================================================================
|
||||||
void Stress::elastic_energy(const FIELD_MATS &fields,
|
void Stress::elastic_energy(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT &energy) const
|
DENS_MAT &energy) const
|
||||||
{
|
{
|
||||||
@ -103,7 +103,7 @@ StressLinearElastic::StressLinearElastic(fstream &fileId)
|
|||||||
// compute the stress at N integration points from the displacement gradient
|
// compute the stress at N integration points from the displacement gradient
|
||||||
// T_{ij} = 1/2*C_{ijkl}* (u_{k,l} + u_{l,k})
|
// T_{ij} = 1/2*C_{ijkl}* (u_{k,l} + u_{l,k})
|
||||||
//=============================================================================
|
//=============================================================================
|
||||||
void StressLinearElastic::stress(const FIELD_MATS &fields,
|
void StressLinearElastic::stress(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &sigma)
|
DENS_MAT_VEC &sigma)
|
||||||
{
|
{
|
||||||
@ -159,7 +159,7 @@ StressCubicElastic::StressCubicElastic(fstream &fileId)
|
|||||||
// compute the stress at N integration points from the displacement gradient
|
// compute the stress at N integration points from the displacement gradient
|
||||||
// T_{ij} = 1/2*C_{ijkl}*(u_{k,l} + u_{l,k})
|
// T_{ij} = 1/2*C_{ijkl}*(u_{k,l} + u_{l,k})
|
||||||
//---------------------------------------------------------------------------
|
//---------------------------------------------------------------------------
|
||||||
void StressCubicElastic::stress(const FIELD_MATS &fields,
|
void StressCubicElastic::stress(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &sigma)
|
DENS_MAT_VEC &sigma)
|
||||||
{
|
{
|
||||||
@ -200,7 +200,7 @@ void StressCubicElastic::stress(const FIELD_MATS &fields,
|
|||||||
// = 1/2 (4 c44 (u12^2 + u13^2 + u23^2) + 2 c12 (u11 u22 + u11 u33 + u22 u33)
|
// = 1/2 (4 c44 (u12^2 + u13^2 + u23^2) + 2 c12 (u11 u22 + u11 u33 + u22 u33)
|
||||||
// + c11 (u11^2 + u22^2 + u33^2))
|
// + c11 (u11^2 + u22^2 + u33^2))
|
||||||
//---------------------------------------------------------------------------
|
//---------------------------------------------------------------------------
|
||||||
void StressCubicElastic::elastic_energy(const FIELD_MATS &fields,
|
void StressCubicElastic::elastic_energy(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT &energy) const
|
DENS_MAT &energy) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -24,7 +24,7 @@ namespace ATC {
|
|||||||
virtual ~Stress() {};
|
virtual ~Stress() {};
|
||||||
virtual void initialize(void){};
|
virtual void initialize(void){};
|
||||||
//* Returns parameter values, (Nothing uses this).
|
//* Returns parameter values, (Nothing uses this).
|
||||||
virtual void parameters(std::map<std::string,double> ¶meters) {}
|
virtual void parameters(std::map<std::string,double> & /* parameters */) {}
|
||||||
//* Computes stress given a displacement gradient.
|
//* Computes stress given a displacement gradient.
|
||||||
//* Units: mvv/L^3 (i.e. for units Real: g/(mol ps^2 A^2) )
|
//* Units: mvv/L^3 (i.e. for units Real: g/(mol ps^2 A^2) )
|
||||||
virtual void stress(const FIELD_MATS &fields,
|
virtual void stress(const FIELD_MATS &fields,
|
||||||
@ -36,7 +36,7 @@ namespace ATC {
|
|||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT &energy) const;
|
DENS_MAT &energy) const;
|
||||||
//* Returns the material tangent at a given deformation gradient.
|
//* Returns the material tangent at a given deformation gradient.
|
||||||
virtual void tangent(const MATRIX &F, MATRIX &C) const
|
virtual void tangent(const MATRIX & /* F */, MATRIX & /* C */) const
|
||||||
{throw ATC_Error("Stress::tangent: unimplemented function");}
|
{throw ATC_Error("Stress::tangent: unimplemented function");}
|
||||||
};
|
};
|
||||||
|
|
||||||
@ -59,7 +59,7 @@ namespace ATC {
|
|||||||
virtual void elastic_energy(const FIELD_MATS &fields,
|
virtual void elastic_energy(const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT &energy) const;
|
DENS_MAT &energy) const;
|
||||||
virtual void tangent(const MATRIX &F, MATRIX &C) const {C=C_;}
|
virtual void tangent(const MATRIX & /* F */, MATRIX &C) const {C=C_;}
|
||||||
protected:
|
protected:
|
||||||
double c11_, c12_, c44_;
|
double c11_, c12_, c44_;
|
||||||
DENS_MAT C_;
|
DENS_MAT C_;
|
||||||
|
|||||||
@ -28,7 +28,7 @@ namespace ATC {
|
|||||||
// modify
|
// modify
|
||||||
// parses inputs and modifies state of the integrator
|
// parses inputs and modifies state of the integrator
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool ThermalTimeIntegrator::modify(int narg, char **arg)
|
bool ThermalTimeIntegrator::modify(int /* narg */, char **arg)
|
||||||
{
|
{
|
||||||
bool foundMatch = false;
|
bool foundMatch = false;
|
||||||
int argIndex = 0;
|
int argIndex = 0;
|
||||||
@ -570,7 +570,7 @@ namespace ATC {
|
|||||||
// compute_temperature_delta
|
// compute_temperature_delta
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ThermalTimeIntegratorFractionalStep::compute_temperature_delta(const DENS_MAT & atomicEnergyDelta,
|
void ThermalTimeIntegratorFractionalStep::compute_temperature_delta(const DENS_MAT & atomicEnergyDelta,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{
|
{
|
||||||
DENS_MAT & myAtomicTemperatureDelta(atomicTemperatureDelta_.set_quantity());
|
DENS_MAT & myAtomicTemperatureDelta(atomicTemperatureDelta_.set_quantity());
|
||||||
myAtomicTemperatureDelta = nodalAtomicEnergyOld_.quantity() + atomicEnergyDelta;
|
myAtomicTemperatureDelta = nodalAtomicEnergyOld_.quantity() + atomicEnergyDelta;
|
||||||
|
|||||||
@ -483,7 +483,7 @@ namespace ATC {
|
|||||||
// manages the solution of the
|
// manages the solution of the
|
||||||
// thermostat equations and variables
|
// thermostat equations and variables
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ThermostatRescale::compute_thermostat(double dt)
|
void ThermostatRescale::compute_thermostat(double /* dt */)
|
||||||
{
|
{
|
||||||
// compute right-hand side
|
// compute right-hand side
|
||||||
this->set_rhs(_rhs_);
|
this->set_rhs(_rhs_);
|
||||||
@ -738,7 +738,7 @@ namespace ATC {
|
|||||||
// Constructor
|
// Constructor
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
ThermostatGlcFs::ThermostatGlcFs(AtomicRegulator * thermostat,
|
ThermostatGlcFs::ThermostatGlcFs(AtomicRegulator * thermostat,
|
||||||
int lambdaMaxIterations,
|
int /* lambdaMaxIterations */,
|
||||||
const string & regulatorPrefix) :
|
const string & regulatorPrefix) :
|
||||||
RegulatorMethod(thermostat,regulatorPrefix),
|
RegulatorMethod(thermostat,regulatorPrefix),
|
||||||
lambdaSolver_(NULL),
|
lambdaSolver_(NULL),
|
||||||
@ -1225,7 +1225,7 @@ namespace ATC {
|
|||||||
// fixed (uncoupled) nodes
|
// fixed (uncoupled) nodes
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ThermostatIntegratorFlux::set_thermostat_rhs(DENS_MAT & rhs,
|
void ThermostatIntegratorFlux::set_thermostat_rhs(DENS_MAT & rhs,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{
|
{
|
||||||
|
|
||||||
// only tested with flux != 0 + ess bc = 0
|
// only tested with flux != 0 + ess bc = 0
|
||||||
@ -1586,7 +1586,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ThermostatIntegratorFixed::add_to_energy(const DENS_MAT & nodalLambdaPower,
|
void ThermostatIntegratorFixed::add_to_energy(const DENS_MAT & nodalLambdaPower,
|
||||||
DENS_MAT & deltaEnergy,
|
DENS_MAT & deltaEnergy,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{
|
{
|
||||||
deltaEnergy.resize(nNodes_,1);
|
deltaEnergy.resize(nNodes_,1);
|
||||||
|
|
||||||
@ -2387,7 +2387,7 @@ namespace ATC {
|
|||||||
// determines the power exerted by the Hoover
|
// determines the power exerted by the Hoover
|
||||||
// thermostat at each FE node
|
// thermostat at each FE node
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ThermostatHooverVerlet::add_to_lambda_power(const DENS_MAT & myLambdaForce,
|
void ThermostatHooverVerlet::add_to_lambda_power(const DENS_MAT & /* myLambdaForce */,
|
||||||
double dt)
|
double dt)
|
||||||
{
|
{
|
||||||
_myNodalLambdaPower_ = nodalAtomicHooverLambdaPower_->quantity();
|
_myNodalLambdaPower_ = nodalAtomicHooverLambdaPower_->quantity();
|
||||||
@ -2593,7 +2593,7 @@ namespace ATC {
|
|||||||
// determines the power exerted by the Hoover
|
// determines the power exerted by the Hoover
|
||||||
// thermostat at each FE node
|
// thermostat at each FE node
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
void ThermostatHooverVerletFiltered::add_to_lambda_power(const DENS_MAT & myLambdaForce,
|
void ThermostatHooverVerletFiltered::add_to_lambda_power(const DENS_MAT & /* myLambdaForce */,
|
||||||
double dt)
|
double dt)
|
||||||
{
|
{
|
||||||
_myNodalLambdaPower_ = nodalAtomicHooverLambdaPower_->quantity();
|
_myNodalLambdaPower_ = nodalAtomicHooverLambdaPower_->quantity();
|
||||||
|
|||||||
@ -128,7 +128,7 @@ namespace ATC {
|
|||||||
virtual void apply_post_corrector(double dt);
|
virtual void apply_post_corrector(double dt);
|
||||||
|
|
||||||
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields)
|
virtual void compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{boundaryFlux_[TEMPERATURE] = 0.;};
|
{boundaryFlux_[TEMPERATURE] = 0.;};
|
||||||
|
|
||||||
/** get data for output */
|
/** get data for output */
|
||||||
@ -540,7 +540,7 @@ namespace ATC {
|
|||||||
virtual void apply_post_corrector(double dt);
|
virtual void apply_post_corrector(double dt);
|
||||||
|
|
||||||
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields)
|
virtual void compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{boundaryFlux_[TEMPERATURE] = 0.;};
|
{boundaryFlux_[TEMPERATURE] = 0.;};
|
||||||
|
|
||||||
/** determine if local shape function matrices are needed */
|
/** determine if local shape function matrices are needed */
|
||||||
@ -917,7 +917,7 @@ namespace ATC {
|
|||||||
virtual void finish() {};
|
virtual void finish() {};
|
||||||
|
|
||||||
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields)
|
virtual void compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{boundaryFlux_[TEMPERATURE] = 0.;};
|
{boundaryFlux_[TEMPERATURE] = 0.;};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -1022,7 +1022,7 @@ namespace ATC {
|
|||||||
virtual void finish() {};
|
virtual void finish() {};
|
||||||
|
|
||||||
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
/** compute boundary flux, requires thermostat input since it is part of the coupling scheme */
|
||||||
virtual void compute_boundary_flux(FIELDS & fields)
|
virtual void compute_boundary_flux(FIELDS & /* fields */)
|
||||||
{boundaryFlux_[TEMPERATURE] = 0.;};
|
{boundaryFlux_[TEMPERATURE] = 0.;};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|||||||
@ -40,7 +40,7 @@ namespace ATC {
|
|||||||
// modify
|
// modify
|
||||||
// parses input commands
|
// parses input commands
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
bool TimeFilterManager::modify(int narg, char ** arg)
|
bool TimeFilterManager::modify(int /* narg */, char ** arg)
|
||||||
{
|
{
|
||||||
bool foundMatch = false;
|
bool foundMatch = false;
|
||||||
|
|
||||||
@ -210,7 +210,7 @@ namespace ATC {
|
|||||||
}
|
}
|
||||||
else if (filterType_ == STEP_FILTER) {
|
else if (filterType_ == STEP_FILTER) {
|
||||||
newTimeFilter = new TimeFilterStep(*this);
|
newTimeFilter = new TimeFilterStep(*this);
|
||||||
}
|
} else newTimeFilter = NULL;
|
||||||
}
|
}
|
||||||
else { // default to return base class
|
else { // default to return base class
|
||||||
newTimeFilter = new TimeFilter(*this);
|
newTimeFilter = new TimeFilter(*this);
|
||||||
|
|||||||
@ -143,62 +143,62 @@ namespace ATC {
|
|||||||
virtual void initialize(){};
|
virtual void initialize(){};
|
||||||
|
|
||||||
/** pre time integration with a target for an initial condition */
|
/** pre time integration with a target for an initial condition */
|
||||||
virtual void initialize(const MATRIX & target){initialize();};
|
virtual void initialize(const MATRIX & /* target */){initialize();};
|
||||||
|
|
||||||
/** Step 1:
|
/** Step 1:
|
||||||
apply first step in a time filter update in the pre integration phase */
|
apply first step in a time filter update in the pre integration phase */
|
||||||
virtual void apply_pre_step1(MATRIX & filteredQuantity,
|
virtual void apply_pre_step1(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & unFilteredQuantity,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{ TimeFilter::unFilteredQuantityOld_ = unFilteredQuantity;}
|
{ TimeFilter::unFilteredQuantityOld_ = unFilteredQuantity;}
|
||||||
|
|
||||||
/** Step 2:
|
/** Step 2:
|
||||||
apply second step in a time filter update in pre integration phase */
|
apply second step in a time filter update in pre integration phase */
|
||||||
virtual void apply_pre_step2(MATRIX & filteredQuantity,
|
virtual void apply_pre_step2(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** Step 3:
|
/** Step 3:
|
||||||
apply first step in a time filter update in post integration phase */
|
apply first step in a time filter update in post integration phase */
|
||||||
virtual void apply_post_step1(MATRIX & filteredQuantity,
|
virtual void apply_post_step1(MATRIX & filteredQuantity,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & unFilteredQuantity,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{ filteredQuantity = unFilteredQuantity;};
|
{ filteredQuantity = unFilteredQuantity;};
|
||||||
|
|
||||||
/** Step 4:
|
/** Step 4:
|
||||||
apply second step in a time filter update in post integration phase */
|
apply second step in a time filter update in post integration phase */
|
||||||
virtual void apply_post_step2(MATRIX & filteredQuantity,
|
virtual void apply_post_step2(MATRIX & filteredQuantity,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & unFilteredQuantity,
|
||||||
double dt)
|
double /* dt */)
|
||||||
{ filteredQuantity = unFilteredQuantity;}
|
{ filteredQuantity = unFilteredQuantity;}
|
||||||
|
|
||||||
/** coefficient multipling unfiltered terms in apply_pre_step1 method */
|
/** coefficient multipling unfiltered terms in apply_pre_step1 method */
|
||||||
virtual double unfiltered_coefficient_pre_s1(double dt){return 0.;};
|
virtual double unfiltered_coefficient_pre_s1(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** coefficient multipling old filtered terms in apply_pre_step1 method */
|
/** coefficient multipling old filtered terms in apply_pre_step1 method */
|
||||||
virtual double filtered_coefficient_pre_s1(double dt){return 0.;};
|
virtual double filtered_coefficient_pre_s1(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** coefficient multipling unfiltered terms in apply_post_step1 method */
|
/** coefficient multipling unfiltered terms in apply_post_step1 method */
|
||||||
virtual double unfiltered_coefficient_post_s1(double dt){return 0.;};
|
virtual double unfiltered_coefficient_post_s1(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** coefficient multipling old filtered terms in apply_post_step1 method */
|
/** coefficient multipling old filtered terms in apply_post_step1 method */
|
||||||
virtual double filtered_coefficient_post_s1(double dt){return 0.;};
|
virtual double filtered_coefficient_post_s1(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** coefficient multipling unfiltered terms in apply_pre_step2 method */
|
/** coefficient multipling unfiltered terms in apply_pre_step2 method */
|
||||||
virtual double unfiltered_coefficient_pre_s2(double dt){return 0.;};
|
virtual double unfiltered_coefficient_pre_s2(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** coefficient multipling old filtered terms in apply_pre_step2 method */
|
/** coefficient multipling old filtered terms in apply_pre_step2 method */
|
||||||
virtual double filtered_coefficient_pre_s2(double dt){return 0.;};
|
virtual double filtered_coefficient_pre_s2(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** coefficient multipling unfiltered terms in apply_post_step2 method */
|
/** coefficient multipling unfiltered terms in apply_post_step2 method */
|
||||||
virtual double unfiltered_coefficient_post_s2(double dt){return 0.;};
|
virtual double unfiltered_coefficient_post_s2(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** coefficient multipling old filtered terms in apply_post_step2 method */
|
/** coefficient multipling old filtered terms in apply_post_step2 method */
|
||||||
virtual double filtered_coefficient_post_s2(double dt){return 0.;};
|
virtual double filtered_coefficient_post_s2(double /* dt */){return 0.;};
|
||||||
|
|
||||||
/** rate of filtered quantity to be called in post integration phase */
|
/** rate of filtered quantity to be called in post integration phase */
|
||||||
virtual void rate(MATRIX & rate,
|
virtual void rate(MATRIX & rate,
|
||||||
const MATRIX & filteredQuantity,
|
const MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & unFilteredQuantity,
|
||||||
double dt = 0.0)
|
double dt = 0.0)
|
||||||
{ rate = 1/dt*(unFilteredQuantity - TimeFilter::unFilteredQuantityOld_);};
|
{ rate = 1/dt*(unFilteredQuantity - TimeFilter::unFilteredQuantityOld_);};
|
||||||
@ -243,30 +243,36 @@ namespace ATC {
|
|||||||
// destructor
|
// destructor
|
||||||
virtual ~TimeFilterExponential(){};
|
virtual ~TimeFilterExponential(){};
|
||||||
/** apply first step in a time filter update in the pre integration phase */
|
/** apply first step in a time filter update in the pre integration phase */
|
||||||
virtual void apply_pre_step1(MATRIX & filteredQuantity,
|
virtual void apply_pre_step1(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** apply second step in a time filter update in pre integration phase */
|
/** apply second step in a time filter update in pre integration phase */
|
||||||
virtual void apply_pre_step2(MATRIX & filteredQuantity,
|
virtual void apply_pre_step2(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** apply first step in a time filter update in post integration phase */
|
/** apply first step in a time filter update in post integration phase */
|
||||||
virtual void apply_post_step1(MATRIX & filteredQuantity,
|
virtual void apply_post_step1(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** apply second step in a time filter update in post integration phase */
|
/** apply second step in a time filter update in post integration phase */
|
||||||
virtual void apply_post_step2(MATRIX & filteredQuantity,
|
virtual void apply_post_step2(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** time rate of filtered quantity */
|
/** time rate of filtered quantity */
|
||||||
virtual void rate(MATRIX & rate,
|
virtual void rate(MATRIX & rate,
|
||||||
const MATRIX & filteredQuantity,
|
const MATRIX & filteredQuantity,
|
||||||
const MATRIX & unfilteredQuantity,
|
const MATRIX & unfilteredQuantity,
|
||||||
double dt = 0)
|
double /* dt */)
|
||||||
|
{ double tau = TimeFilter::filterScale_;
|
||||||
|
rate = 1/tau*(unfilteredQuantity - filteredQuantity); };
|
||||||
|
|
||||||
|
virtual void rate(MATRIX & rate,
|
||||||
|
const MATRIX & filteredQuantity,
|
||||||
|
const MATRIX & unfilteredQuantity)
|
||||||
{ double tau = TimeFilter::filterScale_;
|
{ double tau = TimeFilter::filterScale_;
|
||||||
rate = 1/tau*(unfilteredQuantity - filteredQuantity); };
|
rate = 1/tau*(unfilteredQuantity - filteredQuantity); };
|
||||||
|
|
||||||
@ -702,19 +708,19 @@ namespace ATC {
|
|||||||
virtual void initialize(const MATRIX & target);
|
virtual void initialize(const MATRIX & target);
|
||||||
|
|
||||||
/** apply first step in a time filter update in the pre integration phase */
|
/** apply first step in a time filter update in the pre integration phase */
|
||||||
virtual void apply_pre_step1(MATRIX & filteredQuantity,
|
virtual void apply_pre_step1(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** apply second step in a time filter update in pre integration phase */
|
/** apply second step in a time filter update in pre integration phase */
|
||||||
virtual void apply_pre_step2(MATRIX & filteredQuantity,
|
virtual void apply_pre_step2(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** apply first step in a time filter update in post integration phase */
|
/** apply first step in a time filter update in post integration phase */
|
||||||
virtual void apply_post_step1(MATRIX & filteredQuantity,
|
virtual void apply_post_step1(MATRIX & /* filteredQuantity */,
|
||||||
const MATRIX & unFilteredQuantity,
|
const MATRIX & /* unFilteredQuantity */,
|
||||||
double dt) {};
|
double /* dt */) {};
|
||||||
|
|
||||||
/** apply second step in a time filter update in post integration phase */
|
/** apply second step in a time filter update in post integration phase */
|
||||||
virtual void apply_post_step2(MATRIX & filteredQuantity,
|
virtual void apply_post_step2(MATRIX & filteredQuantity,
|
||||||
@ -726,9 +732,14 @@ namespace ATC {
|
|||||||
|
|
||||||
/** time rate of filtered quantity */
|
/** time rate of filtered quantity */
|
||||||
virtual void rate(MATRIX & rate,
|
virtual void rate(MATRIX & rate,
|
||||||
const MATRIX & filteredQuantity,
|
const MATRIX & filteredQuantity,
|
||||||
const MATRIX & unfilteredQuantity,
|
const MATRIX & unfilteredQuantity,
|
||||||
double dt = 0)
|
double /* dt */)
|
||||||
|
{ rate = 1/elapsedTime_*(unfilteredQuantity - filteredQuantity); }
|
||||||
|
|
||||||
|
virtual void rate(MATRIX & rate,
|
||||||
|
const MATRIX & filteredQuantity,
|
||||||
|
const MATRIX & unfilteredQuantity)
|
||||||
{ rate = 1/elapsedTime_*(unfilteredQuantity - filteredQuantity); }
|
{ rate = 1/elapsedTime_*(unfilteredQuantity - filteredQuantity); }
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|||||||
@ -31,13 +31,13 @@ namespace ATC {
|
|||||||
virtual void construct_transfers(){};
|
virtual void construct_transfers(){};
|
||||||
|
|
||||||
/** Predictor phase, Verlet first step for velocity */
|
/** Predictor phase, Verlet first step for velocity */
|
||||||
virtual void init_integrate_velocity(double dt){};
|
virtual void init_integrate_velocity(double /* dt */){};
|
||||||
|
|
||||||
/** Predictor phase, Verlet first step for position */
|
/** Predictor phase, Verlet first step for position */
|
||||||
virtual void init_integrate_position(double dt){};
|
virtual void init_integrate_position(double /* dt */){};
|
||||||
|
|
||||||
/** Corrector phase, Verlet second step for velocity */
|
/** Corrector phase, Verlet second step for velocity */
|
||||||
virtual void final_integrate(double dt){};
|
virtual void final_integrate(double /* dt */){};
|
||||||
|
|
||||||
};
|
};
|
||||||
|
|
||||||
@ -128,7 +128,7 @@ namespace ATC {
|
|||||||
virtual ~TimeIntegrator();
|
virtual ~TimeIntegrator();
|
||||||
|
|
||||||
/** parser/modifier */
|
/** parser/modifier */
|
||||||
virtual bool modify(int narg, char **arg){return false;};
|
virtual bool modify(int /* narg */, char ** /* arg */){return false;};
|
||||||
|
|
||||||
/** create objects to implement requested numerical method */
|
/** create objects to implement requested numerical method */
|
||||||
virtual void construct_methods() = 0;
|
virtual void construct_methods() = 0;
|
||||||
@ -251,26 +251,26 @@ namespace ATC {
|
|||||||
|
|
||||||
// time step methods, corresponding to ATC_Coupling and TimeIntegrator
|
// time step methods, corresponding to ATC_Coupling and TimeIntegrator
|
||||||
/** first part of pre_initial_integrate */
|
/** first part of pre_initial_integrate */
|
||||||
virtual void pre_initial_integrate1(double dt){};
|
virtual void pre_initial_integrate1(double /* dt */){};
|
||||||
/** second part of pre_initial_integrate */
|
/** second part of pre_initial_integrate */
|
||||||
virtual void pre_initial_integrate2(double dt){};
|
virtual void pre_initial_integrate2(double /* dt */){};
|
||||||
|
|
||||||
/** first part of post_initial_integrate */
|
/** first part of post_initial_integrate */
|
||||||
virtual void post_initial_integrate1(double dt){};
|
virtual void post_initial_integrate1(double /* dt */){};
|
||||||
/** second part of post_initial_integrate */
|
/** second part of post_initial_integrate */
|
||||||
virtual void post_initial_integrate2(double dt){};
|
virtual void post_initial_integrate2(double /* dt */){};
|
||||||
|
|
||||||
/** first part of pre_final_integrate */
|
/** first part of pre_final_integrate */
|
||||||
virtual void pre_final_integrate1(double dt){};
|
virtual void pre_final_integrate1(double /* dt */){};
|
||||||
/** second part of pre_final_integrate */
|
/** second part of pre_final_integrate */
|
||||||
virtual void pre_final_integrate2(double dt){};
|
virtual void pre_final_integrate2(double /* dt */){};
|
||||||
|
|
||||||
/** first part of post_final_integrate */
|
/** first part of post_final_integrate */
|
||||||
virtual void post_final_integrate1(double dt){};
|
virtual void post_final_integrate1(double /* dt */){};
|
||||||
/** second part of post_final_integrate */
|
/** second part of post_final_integrate */
|
||||||
virtual void post_final_integrate2(double dt){};
|
virtual void post_final_integrate2(double /* dt */){};
|
||||||
/** third part of post_final_integrate */
|
/** third part of post_final_integrate */
|
||||||
virtual void post_final_integrate3(double dt){};
|
virtual void post_final_integrate3(double /* dt */){};
|
||||||
|
|
||||||
/** checks to see if first RHS computation is needed */
|
/** checks to see if first RHS computation is needed */
|
||||||
virtual bool has_final_predictor() {return false;};
|
virtual bool has_final_predictor() {return false;};
|
||||||
@ -282,9 +282,9 @@ namespace ATC {
|
|||||||
/** post processing step */
|
/** post processing step */
|
||||||
virtual void post_process(){};
|
virtual void post_process(){};
|
||||||
/** add output data */
|
/** add output data */
|
||||||
virtual void output(OUTPUT_LIST & outputData){};
|
virtual void output(OUTPUT_LIST & /* outputData */){};
|
||||||
/** pack persistent fields */
|
/** pack persistent fields */
|
||||||
virtual void pack_fields(RESTART_LIST & data){};
|
virtual void pack_fields(RESTART_LIST & /* data */){};
|
||||||
|
|
||||||
/** finalize any states */
|
/** finalize any states */
|
||||||
virtual void finish(){};
|
virtual void finish(){};
|
||||||
|
|||||||
@ -705,7 +705,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// Constructor
|
// Constructor
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
ReducedSparseMatrix::ReducedSparseMatrix(ATC_Method * atc,
|
ReducedSparseMatrix::ReducedSparseMatrix(ATC_Method * /* atc */,
|
||||||
SPAR_MAN * source,
|
SPAR_MAN * source,
|
||||||
LargeToSmallAtomMap * map) :
|
LargeToSmallAtomMap * map) :
|
||||||
SparseMatrixTransfer<double>(),
|
SparseMatrixTransfer<double>(),
|
||||||
@ -782,7 +782,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// Constructor
|
// Constructor
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
RowMappedSparseMatrixVector::RowMappedSparseMatrixVector(ATC_Method * atc,
|
RowMappedSparseMatrixVector::RowMappedSparseMatrixVector(ATC_Method * /* atc */,
|
||||||
VectorDependencyManager<SPAR_MAT * > * source,
|
VectorDependencyManager<SPAR_MAT * > * source,
|
||||||
LargeToSmallAtomMap * map) :
|
LargeToSmallAtomMap * map) :
|
||||||
VectorTransfer<SPAR_MAT * >(),
|
VectorTransfer<SPAR_MAT * >(),
|
||||||
@ -846,7 +846,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// Constructor
|
// Constructor
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
MappedDiagonalMatrix::MappedDiagonalMatrix(ATC_Method * atc,
|
MappedDiagonalMatrix::MappedDiagonalMatrix(ATC_Method * /* atc */,
|
||||||
DIAG_MAN * source,
|
DIAG_MAN * source,
|
||||||
LargeToSmallAtomMap * map) :
|
LargeToSmallAtomMap * map) :
|
||||||
DiagonalMatrixTransfer<double>(),
|
DiagonalMatrixTransfer<double>(),
|
||||||
@ -892,7 +892,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// Constructor
|
// Constructor
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
MappedQuantity::MappedQuantity(ATC_Method * atc,
|
MappedQuantity::MappedQuantity(ATC_Method * /* atc */,
|
||||||
DENS_MAN * source,
|
DENS_MAN * source,
|
||||||
LargeToSmallMap * map) :
|
LargeToSmallMap * map) :
|
||||||
DenseMatrixTransfer<double>(),
|
DenseMatrixTransfer<double>(),
|
||||||
|
|||||||
@ -868,7 +868,7 @@ namespace ATC {
|
|||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
// Constructor
|
// Constructor
|
||||||
//--------------------------------------------------------
|
//--------------------------------------------------------
|
||||||
MatToGradBySparse::MatToGradBySparse(ATC_Method * atc,
|
MatToGradBySparse::MatToGradBySparse(ATC_Method * /* atc */,
|
||||||
DENS_MAN * source,
|
DENS_MAN * source,
|
||||||
VectorDependencyManager<SPAR_MAT * > * gradientMatrices) :
|
VectorDependencyManager<SPAR_MAT * > * gradientMatrices) :
|
||||||
MatToMatTransfer<double>(source),
|
MatToMatTransfer<double>(source),
|
||||||
|
|||||||
@ -42,43 +42,43 @@ namespace ATC {
|
|||||||
|
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const DenseMatrix<T> & target)
|
virtual void operator=(const DenseMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DenseMatrix<T> & addition)
|
virtual void operator+=(const DenseMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DenseMatrix<T> & subtraction)
|
virtual void operator-=(const DenseMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DenseMatrix<T> & multiplier)
|
virtual void operator*=(const DenseMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DenseMatrix<T> & divisor)
|
virtual void operator/=(const DenseMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("DenseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DenseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -113,43 +113,43 @@ namespace ATC {
|
|||||||
|
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const SparseMatrix<T> & target)
|
virtual void operator=(const SparseMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const SparseMatrix<T> & addition)
|
virtual void operator+=(const SparseMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const SparseMatrix<T> & subtraction)
|
virtual void operator-=(const SparseMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const SparseMatrix<T> & multiplier)
|
virtual void operator*=(const SparseMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const SparseMatrix<T> & divisor)
|
virtual void operator/=(const SparseMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("SparseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("SparseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
@ -184,43 +184,43 @@ namespace ATC {
|
|||||||
|
|
||||||
|
|
||||||
/** sets the quantity to a given value */
|
/** sets the quantity to a given value */
|
||||||
virtual void operator=(const DiagonalMatrix<T> & target)
|
virtual void operator=(const DiagonalMatrix<T> & /* target */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** sets the quantity to a given constant value */
|
/** sets the quantity to a given constant value */
|
||||||
virtual void operator=(const T & target)
|
virtual void operator=(const T & /* target */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** adds the given data to the Lammps quantity */
|
/** adds the given data to the Lammps quantity */
|
||||||
virtual void operator+=(const DiagonalMatrix<T> & addition)
|
virtual void operator+=(const DiagonalMatrix<T> & /* addition */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
/** adds the scalar data to the Lammps quantity for AtC atoms */
|
||||||
virtual void operator+=(T addition)
|
virtual void operator+=(T /* addition */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator+= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** subtracts the given data from the Lammps quantity */
|
/** subtracts the given data from the Lammps quantity */
|
||||||
virtual void operator-=(const DiagonalMatrix<T> & subtraction)
|
virtual void operator-=(const DiagonalMatrix<T> & /* subtraction */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
|
||||||
virtual void operator-=(T subtraction)
|
virtual void operator-=(T /* subtraction */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator-= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(const DiagonalMatrix<T> & multiplier)
|
virtual void operator*=(const DiagonalMatrix<T> & /* multiplier */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator*=(T multiplier)
|
virtual void operator*=(T /* multiplier */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator*= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(const DiagonalMatrix<T> & divisor)
|
virtual void operator/=(const DiagonalMatrix<T> & /* divisor */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
|
||||||
virtual void operator/=(T divisor)
|
virtual void operator/=(T /* divisor */)
|
||||||
{throw ATC_Error("DiagonalMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
{throw ATC_Error("DiagonalMatrixTransfer::operator/= - Cannot modify transfer-based matrices");};
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
|
|||||||
@ -59,10 +59,10 @@ namespace ATC_Utility
|
|||||||
return ( (dblL > dblR) ||
|
return ( (dblL > dblR) ||
|
||||||
((dblL <= (dblR + \
|
((dblL <= (dblR + \
|
||||||
std::numeric_limits<double>::epsilon() * \
|
std::numeric_limits<double>::epsilon() * \
|
||||||
tolMult * std::max(abs(dblL), abs(dblR)))) &&
|
tolMult * std::max(fabs(dblL), fabs(dblR)))) &&
|
||||||
(dblR <= (dblL + \
|
(dblR <= (dblL + \
|
||||||
std::numeric_limits<double>::epsilon() * \
|
std::numeric_limits<double>::epsilon() * \
|
||||||
tolMult * std::max(abs(dblL), abs(dblR))))));
|
tolMult * std::max(fabs(dblL), fabs(dblR))))));
|
||||||
}
|
}
|
||||||
|
|
||||||
inline double tolerance(double x, double tol = parsetol_) {
|
inline double tolerance(double x, double tol = parsetol_) {
|
||||||
|
|||||||
@ -61,7 +61,7 @@ public:
|
|||||||
//* performs a matrix-vector multiply with default naive implementation
|
//* performs a matrix-vector multiply with default naive implementation
|
||||||
template<typename T>
|
template<typename T>
|
||||||
void MultMv(const Matrix<T> &A, const Vector<T> &v, DenseVector<T> &c,
|
void MultMv(const Matrix<T> &A, const Vector<T> &v, DenseVector<T> &c,
|
||||||
const bool At, T a, T b)
|
const bool At, T /* a */, T b)
|
||||||
{
|
{
|
||||||
const INDEX sA[2] = {A.nRows(), A.nCols()}; // m is sA[At] k is sA[!At]
|
const INDEX sA[2] = {A.nRows(), A.nCols()}; // m is sA[At] k is sA[!At]
|
||||||
const INDEX M=sA[At], K=sA[!At];
|
const INDEX M=sA[At], K=sA[!At];
|
||||||
|
|||||||
@ -34,7 +34,7 @@ ViscousStressConstant::ViscousStressConstant(fstream &fileId)
|
|||||||
// compute the stress at N integration points from the velocity gradients
|
// compute the stress at N integration points from the velocity gradients
|
||||||
// T_{ij} = viscosity * du_i/dx_j
|
// T_{ij} = viscosity * du_i/dx_j
|
||||||
//=============================================================================
|
//=============================================================================
|
||||||
void ViscousStressConstant::viscous_stress(const FIELD_MATS &fields,
|
void ViscousStressConstant::viscous_stress(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &sigma)
|
DENS_MAT_VEC &sigma)
|
||||||
{
|
{
|
||||||
|
|||||||
@ -22,17 +22,17 @@ namespace ATC {
|
|||||||
virtual ~ViscousStress() {};
|
virtual ~ViscousStress() {};
|
||||||
virtual void initialize(void){};
|
virtual void initialize(void){};
|
||||||
//* Returns parameter values, (Nothing uses this).
|
//* Returns parameter values, (Nothing uses this).
|
||||||
virtual void parameters(std::map<std::string,double> ¶meters) {}
|
virtual void parameters(std::map<std::string,double> & /* parameters */) {}
|
||||||
//* Computes viscous stress given a strain rate tensor.
|
//* Computes viscous stress given a strain rate tensor.
|
||||||
//* Units: mvv/L^3 (i.e. for units Real: g/(mol ps^2 A^2) )
|
//* Units: mvv/L^3 (i.e. for units Real: g/(mol ps^2 A^2) )
|
||||||
virtual void viscous_stress(const FIELD_MATS &fields,
|
virtual void viscous_stress(const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS &gradFields,
|
||||||
DENS_MAT_VEC &stress)=0;
|
DENS_MAT_VEC &stress)=0;
|
||||||
virtual void viscosity(const FIELD_MATS & fields,
|
virtual void viscosity(const FIELD_MATS & /* fields */,
|
||||||
DENS_MAT & coefs) const
|
DENS_MAT & /* coefs */) const
|
||||||
{throw ATC_Error("ViscousStress::viscosity: unimplemented function");}
|
{throw ATC_Error("ViscousStress::viscosity: unimplemented function");}
|
||||||
//* Returns the derivative of the stress tensor for a given strain-rate tensor.
|
//* Returns the derivative of the stress tensor for a given strain-rate tensor.
|
||||||
virtual void tangent(const MATRIX &F, MATRIX &C) const
|
virtual void tangent(const MATRIX & /* F */, MATRIX & /* C */) const
|
||||||
{throw ATC_Error("ViscousStress::tangent: unimplemented function");}
|
{throw ATC_Error("ViscousStress::tangent: unimplemented function");}
|
||||||
};
|
};
|
||||||
|
|
||||||
|
|||||||
@ -32,52 +32,52 @@ class WeakEquation {
|
|||||||
|
|
||||||
/** integrand that used to form the energy */
|
/** integrand that used to form the energy */
|
||||||
virtual bool has_E_integrand(void) const {return false;}
|
virtual bool has_E_integrand(void) const {return false;}
|
||||||
virtual void E_integrand(const FIELD_MATS &fields,
|
virtual void E_integrand(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &energy ) const {};
|
DENS_MAT & /* energy */ ) const {};
|
||||||
|
|
||||||
/** density that used to form the mass matrix */
|
/** density that used to form the mass matrix */
|
||||||
virtual bool has_M_integrand(void) const {return false;}
|
virtual bool has_M_integrand(void) const {return false;}
|
||||||
virtual void M_integrand(const FIELD_MATS &fields,
|
virtual void M_integrand(const FIELD_MATS & /* fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &density ) const {};
|
DENS_MAT & /* density */ ) const {};
|
||||||
|
|
||||||
/** flux that is integrated with B = Grad N as its weight */
|
/** flux that is integrated with B = Grad N as its weight */
|
||||||
virtual bool has_B_integrand(void) const {return false;}
|
virtual bool has_B_integrand(void) const {return false;}
|
||||||
virtual void B_integrand(const FIELD_MATS &fields,
|
virtual void B_integrand(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT_VEC &flux) const {};
|
DENS_MAT_VEC & /* flux */) const {};
|
||||||
|
|
||||||
/** flux that is integrated with N as its weight */
|
/** flux that is integrated with N as its weight */
|
||||||
virtual bool has_N_integrand(void) const {return false;}
|
virtual bool has_N_integrand(void) const {return false;}
|
||||||
// N_integrand bool is for masking in FE_Engine
|
// N_integrand bool is for masking in FE_Engine
|
||||||
virtual bool N_integrand(const FIELD_MATS &fields,
|
virtual bool N_integrand(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &flux) const {return false;};
|
DENS_MAT & /* flux */) const {return false;};
|
||||||
|
|
||||||
/** stiffness matrix */
|
/** stiffness matrix */
|
||||||
|
|
||||||
// linear
|
// linear
|
||||||
virtual void BB_tangent_coefficients(const FieldName field,
|
virtual void BB_tangent_coefficients(const FieldName /* field */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &coefs) const {};
|
DENS_MAT & /* coefs */) const {};
|
||||||
virtual void NN_tangent_coefficients(const FieldName field,
|
virtual void NN_tangent_coefficients(const FieldName /* field */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &coefs) const {};
|
DENS_MAT & /* coefs */) const {};
|
||||||
// non-linear
|
// non-linear
|
||||||
virtual bool has_BB_tangent_coefficients(void) const {return false;}
|
virtual bool has_BB_tangent_coefficients(void) const {return false;}
|
||||||
virtual void BB_tangent_coefficients(const FieldName field,
|
virtual void BB_tangent_coefficients(const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &coefs) const {};
|
DENS_MAT & /* coefs */) const {};
|
||||||
virtual bool has_NN_tangent_coefficients(void) const {return false;}
|
virtual bool has_NN_tangent_coefficients(void) const {return false;}
|
||||||
virtual void NN_tangent_coefficients(const FieldName field,
|
virtual void NN_tangent_coefficients(const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &coefs) const {};
|
DENS_MAT & /* coefs */) const {};
|
||||||
|
|
||||||
/** type of equation */
|
/** type of equation */
|
||||||
PDE_Type type(void) const {return type_;}
|
PDE_Type type(void) const {return type_;}
|
||||||
|
|||||||
@ -26,7 +26,7 @@ WeakEquationChargeDiffusion::~WeakEquationChargeDiffusion(void)
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationChargeDiffusion::M_integrand(
|
void WeakEquationChargeDiffusion::M_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT & capacity ) const
|
DENS_MAT & capacity ) const
|
||||||
{
|
{
|
||||||
FIELD_MATS::const_iterator rhoField = fields.find(CHARGE_DENSITY);
|
FIELD_MATS::const_iterator rhoField = fields.find(CHARGE_DENSITY);
|
||||||
|
|||||||
@ -26,7 +26,7 @@ WeakEquationDiffusion::~WeakEquationDiffusion(void)
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationDiffusion::M_integrand(
|
void WeakEquationDiffusion::M_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT & capacity ) const
|
DENS_MAT & capacity ) const
|
||||||
{
|
{
|
||||||
FIELD_MATS::const_iterator rhoField = fields.find(SPECIES_CONCENTRATION);
|
FIELD_MATS::const_iterator rhoField = fields.find(SPECIES_CONCENTRATION);
|
||||||
@ -38,10 +38,10 @@ void WeakEquationDiffusion::M_integrand(
|
|||||||
// compute flux
|
// compute flux
|
||||||
//--------------------------------------------------------------
|
//--------------------------------------------------------------
|
||||||
void WeakEquationDiffusion::B_integrand(
|
void WeakEquationDiffusion::B_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT_VEC &flux) const
|
DENS_MAT_VEC & /* flux */) const
|
||||||
{
|
{
|
||||||
// material->diffusion_flux(fields, grad_fields, flux[SPECIES_CONCENTRATION]);
|
// material->diffusion_flux(fields, grad_fields, flux[SPECIES_CONCENTRATION]);
|
||||||
}
|
}
|
||||||
|
|||||||
@ -24,7 +24,7 @@ WeakEquationElectronContinuity::~WeakEquationElectronContinuity(void)
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationElectronContinuity::M_integrand(
|
void WeakEquationElectronContinuity::M_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT & density ) const
|
DENS_MAT & density ) const
|
||||||
{
|
{
|
||||||
FIELD_MATS::const_iterator nField = fields.find(ELECTRON_DENSITY);
|
FIELD_MATS::const_iterator nField = fields.find(ELECTRON_DENSITY);
|
||||||
@ -72,7 +72,7 @@ WeakEquationElectronEquilibrium::~WeakEquationElectronEquilibrium(void)
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationElectronEquilibrium::M_integrand(
|
void WeakEquationElectronEquilibrium::M_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT & density ) const
|
DENS_MAT & density ) const
|
||||||
{
|
{
|
||||||
FIELD_MATS::const_iterator nField = fields.find(ELECTRON_DENSITY);
|
FIELD_MATS::const_iterator nField = fields.find(ELECTRON_DENSITY);
|
||||||
@ -85,7 +85,7 @@ void WeakEquationElectronEquilibrium::M_integrand(
|
|||||||
|
|
||||||
bool WeakEquationElectronEquilibrium::N_integrand(
|
bool WeakEquationElectronEquilibrium::N_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT &flux) const
|
DENS_MAT &flux) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -79,7 +79,7 @@ void WeakEquationElectronMomentum::M_integrand(
|
|||||||
//--------------------------------------------------------------
|
//--------------------------------------------------------------
|
||||||
void WeakEquationElectronMomentum::B_integrand(
|
void WeakEquationElectronMomentum::B_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT_VEC &flux) const
|
DENS_MAT_VEC &flux) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -78,10 +78,10 @@ namespace ATC{
|
|||||||
|
|
||||||
/** flux that is integrated with grad N as its weight */
|
/** flux that is integrated with grad N as its weight */
|
||||||
virtual bool has_B_integrand(void) const {return false;}
|
virtual bool has_B_integrand(void) const {return false;}
|
||||||
virtual void B_integrand(const FIELD_MATS &fields,
|
virtual void B_integrand(const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT_VEC &flux) const {};
|
DENS_MAT_VEC &/* flux */) const {};
|
||||||
|
|
||||||
/** flux that is integrated with N as its weight */
|
/** flux that is integrated with N as its weight */
|
||||||
virtual bool has_N_integrand(void) const {return true;}
|
virtual bool has_N_integrand(void) const {return true;}
|
||||||
|
|||||||
@ -26,7 +26,7 @@ WeakEquationElectronTemperature::~WeakEquationElectronTemperature(void)
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationElectronTemperature::E_integrand(
|
void WeakEquationElectronTemperature::E_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT & energy ) const
|
DENS_MAT & energy ) const
|
||||||
{
|
{
|
||||||
@ -61,7 +61,7 @@ void WeakEquationElectronTemperature::B_integrand(
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
bool WeakEquationElectronTemperature::N_integrand(
|
bool WeakEquationElectronTemperature::N_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT &flux) const
|
DENS_MAT &flux) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -26,7 +26,7 @@ WeakEquationMassDiffusion::~WeakEquationMassDiffusion(void)
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationMassDiffusion::M_integrand(
|
void WeakEquationMassDiffusion::M_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT & capacity ) const
|
DENS_MAT & capacity ) const
|
||||||
{
|
{
|
||||||
FIELD_MATS::const_iterator dField = fields.find(MASS_DENSITY);
|
FIELD_MATS::const_iterator dField = fields.find(MASS_DENSITY);
|
||||||
@ -38,10 +38,10 @@ void WeakEquationMassDiffusion::M_integrand(
|
|||||||
// compute flux
|
// compute flux
|
||||||
//--------------------------------------------------------------
|
//--------------------------------------------------------------
|
||||||
void WeakEquationMassDiffusion::B_integrand(
|
void WeakEquationMassDiffusion::B_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT_VEC &flux) const
|
DENS_MAT_VEC & /* flux */) const
|
||||||
{
|
{
|
||||||
// material->mass_flux(fields, grad_fields, flux[MASS_DENSITY]);
|
// material->mass_flux(fields, grad_fields, flux[MASS_DENSITY]);
|
||||||
}
|
}
|
||||||
|
|||||||
@ -45,7 +45,7 @@ void WeakEquationMomentum::B_integrand(
|
|||||||
//--------------------------------------------------------------
|
//--------------------------------------------------------------
|
||||||
bool WeakEquationMomentum::N_integrand(
|
bool WeakEquationMomentum::N_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT &flux) const
|
DENS_MAT &flux) const
|
||||||
{
|
{
|
||||||
@ -137,7 +137,7 @@ void WeakEquationMomentumDiffusion::B_integrand(
|
|||||||
|
|
||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationMomentumDiffusion::BB_tangent_coefficients(
|
void WeakEquationMomentumDiffusion::BB_tangent_coefficients(
|
||||||
const FieldName field,
|
const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material* material,
|
const Material* material,
|
||||||
DENS_MAT &coefs) const
|
DENS_MAT &coefs) const
|
||||||
@ -148,7 +148,7 @@ void WeakEquationMomentumDiffusion::BB_tangent_coefficients(
|
|||||||
//--------------------------------------------------------------
|
//--------------------------------------------------------------
|
||||||
bool WeakEquationMomentumDiffusion::N_integrand(
|
bool WeakEquationMomentumDiffusion::N_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT &flux) const
|
DENS_MAT &flux) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -26,7 +26,7 @@ WeakEquationPhononTemperature::~WeakEquationPhononTemperature(void)
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationPhononTemperature::E_integrand(
|
void WeakEquationPhononTemperature::E_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &gradFields,
|
const GRAD_FIELD_MATS & /* gradFields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT &energy) const
|
DENS_MAT &energy) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -36,7 +36,7 @@ void WeakEquationPoisson::B_integrand(
|
|||||||
|
|
||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationPoisson::BB_tangent_coefficients(
|
void WeakEquationPoisson::BB_tangent_coefficients(
|
||||||
const FieldName field,
|
const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material* material,
|
const Material* material,
|
||||||
DENS_MAT &coefs) const
|
DENS_MAT &coefs) const
|
||||||
@ -47,7 +47,7 @@ void WeakEquationPoisson::BB_tangent_coefficients(
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
bool WeakEquationPoisson::N_integrand(
|
bool WeakEquationPoisson::N_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * material,
|
||||||
DENS_MAT &flux) const
|
DENS_MAT &flux) const
|
||||||
{
|
{
|
||||||
@ -56,7 +56,7 @@ bool WeakEquationPoisson::N_integrand(
|
|||||||
|
|
||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationPoisson::NN_tangent_coefficients(
|
void WeakEquationPoisson::NN_tangent_coefficients(
|
||||||
const FieldName field,
|
const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const Material* material,
|
const Material* material,
|
||||||
DENS_MAT &coefs) const
|
DENS_MAT &coefs) const
|
||||||
@ -78,8 +78,8 @@ WeakEquationPoissonConstantRHS::WeakEquationPoissonConstantRHS()
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
bool WeakEquationPoissonConstantRHS::N_integrand(
|
bool WeakEquationPoissonConstantRHS::N_integrand(
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS &fields,
|
||||||
const GRAD_FIELD_MATS &grad_fields,
|
const GRAD_FIELD_MATS & /* grad_fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &flux) const
|
DENS_MAT &flux) const
|
||||||
|
|
||||||
{
|
{
|
||||||
|
|||||||
@ -98,10 +98,10 @@ class WeakEquationPoissonConstantRHS : public WeakEquationPoisson {
|
|||||||
|
|
||||||
/** rhs is constant */
|
/** rhs is constant */
|
||||||
virtual bool has_NN_tangent_coefficients(void) const {return false;}
|
virtual bool has_NN_tangent_coefficients(void) const {return false;}
|
||||||
virtual void NN_tangent_coefficients(const FieldName field,
|
virtual void NN_tangent_coefficients(const FieldName /* field */,
|
||||||
const FIELD_MATS &fields,
|
const FIELD_MATS & /* fields */,
|
||||||
const Material * material,
|
const Material * /* material */,
|
||||||
DENS_MAT &coefs) const {};
|
DENS_MAT & /* coefs */) const {};
|
||||||
|
|
||||||
virtual std::set<std::string> needs_material_functions(void) const
|
virtual std::set<std::string> needs_material_functions(void) const
|
||||||
{
|
{
|
||||||
|
|||||||
@ -23,7 +23,7 @@ WeakEquationSchrodinger::~WeakEquationSchrodinger(void)
|
|||||||
|
|
||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
void WeakEquationSchrodinger::BB_tangent_coefficients(
|
void WeakEquationSchrodinger::BB_tangent_coefficients(
|
||||||
const FieldName field,
|
const FieldName /* field */,
|
||||||
const FIELD_MATS & fields,
|
const FIELD_MATS & fields,
|
||||||
const Material* material,
|
const Material* material,
|
||||||
DENS_MAT &coefs) const
|
DENS_MAT &coefs) const
|
||||||
@ -33,7 +33,7 @@ void WeakEquationSchrodinger::BB_tangent_coefficients(
|
|||||||
//---------------------------------------------------------------------
|
//---------------------------------------------------------------------
|
||||||
|
|
||||||
void WeakEquationSchrodinger::NN_tangent_coefficients(
|
void WeakEquationSchrodinger::NN_tangent_coefficients(
|
||||||
const FieldName field,
|
const FieldName /* field */,
|
||||||
const FIELD_MATS & fields,
|
const FIELD_MATS & fields,
|
||||||
const Material* material,
|
const Material* material,
|
||||||
DENS_MAT & V) const
|
DENS_MAT & V) const
|
||||||
|
|||||||
@ -641,6 +641,7 @@ void CSlib::onefield(int ftype, int flen, int &nbytes, int &nbytesround)
|
|||||||
else if (ftype == 3) bigbytes = biglen * sizeof(float);
|
else if (ftype == 3) bigbytes = biglen * sizeof(float);
|
||||||
else if (ftype == 4) bigbytes = biglen * sizeof(double);
|
else if (ftype == 4) bigbytes = biglen * sizeof(double);
|
||||||
else if (ftype == 5) bigbytes = biglen * sizeof(char);
|
else if (ftype == 5) bigbytes = biglen * sizeof(char);
|
||||||
|
else bigbytes = 0;
|
||||||
bigbytesround = roundup(bigbytes,8);
|
bigbytesround = roundup(bigbytes,8);
|
||||||
|
|
||||||
if (nbuf + bigbytesround > INT_MAX)
|
if (nbuf + bigbytesround > INT_MAX)
|
||||||
|
|||||||
@ -581,7 +581,7 @@ void FixATC::min_setup(int vflag)
|
|||||||
setup(vflag);
|
setup(vflag);
|
||||||
}
|
}
|
||||||
|
|
||||||
void FixATC::setup(int vflag)
|
void FixATC::setup(int /* vflag */)
|
||||||
{
|
{
|
||||||
comm->forward_comm_fix(this);
|
comm->forward_comm_fix(this);
|
||||||
|
|
||||||
@ -642,7 +642,7 @@ void FixATC::grow_arrays(int nmax)
|
|||||||
atc_->grow_arrays(nmax);
|
atc_->grow_arrays(nmax);
|
||||||
}
|
}
|
||||||
|
|
||||||
void FixATC::copy_arrays(int i, int j, int delflag)
|
void FixATC::copy_arrays(int i, int j, int /* delflag */)
|
||||||
{
|
{
|
||||||
atc_->copy_arrays(i,j);
|
atc_->copy_arrays(i,j);
|
||||||
}
|
}
|
||||||
@ -675,7 +675,7 @@ void FixATC::unpack_forward_comm(int n, int first, double *buf)
|
|||||||
pack values in local atom-based arrays for restart file
|
pack values in local atom-based arrays for restart file
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
int FixATC::pack_restart(int i, double *buf){
|
int FixATC::pack_restart(int /* i */, double * /* buf */){
|
||||||
return 0;
|
return 0;
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -683,7 +683,7 @@ int FixATC::pack_restart(int i, double *buf){
|
|||||||
unpack values from atom->extra array to restart the fix
|
unpack values from atom->extra array to restart the fix
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void FixATC::unpack_restart(int nlocal, int nth){
|
void FixATC::unpack_restart(int /* nlocal */, int /* nth */){
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
@ -698,7 +698,7 @@ int FixATC::maxsize_restart(){
|
|||||||
size of atom nlocal's restart data
|
size of atom nlocal's restart data
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
int FixATC::size_restart(int nlocal){
|
int FixATC::size_restart(int /* nlocal */){
|
||||||
return 0;
|
return 0;
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -706,7 +706,7 @@ int FixATC::size_restart(int nlocal){
|
|||||||
pack entire state of Fix into one write
|
pack entire state of Fix into one write
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void FixATC::write_restart(FILE *fp){
|
void FixATC::write_restart(FILE * /* fp */){
|
||||||
|
|
||||||
char ** args = new char*[2];
|
char ** args = new char*[2];
|
||||||
args[0] = new char[50];
|
args[0] = new char[50];
|
||||||
@ -728,7 +728,7 @@ void FixATC::write_restart(FILE *fp){
|
|||||||
use state info from restart file to restart the Fix
|
use state info from restart file to restart the Fix
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void FixATC::restart(char *buf){
|
void FixATC::restart(char * /* buf */){
|
||||||
|
|
||||||
char ** args = new char*[2];
|
char ** args = new char*[2];
|
||||||
args[0] = new char[50];
|
args[0] = new char[50];
|
||||||
@ -750,7 +750,7 @@ void FixATC::restart(char *buf){
|
|||||||
allow for both per-type and per-atom mass
|
allow for both per-type and per-atom mass
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void FixATC::initial_integrate(int vflag)
|
void FixATC::initial_integrate(int /* vflag */)
|
||||||
{
|
{
|
||||||
try {
|
try {
|
||||||
atc_->pre_init_integrate();
|
atc_->pre_init_integrate();
|
||||||
@ -836,7 +836,7 @@ void FixATC::pre_neighbor()
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
void FixATC::pre_force(int vflag)
|
void FixATC::pre_force(int /* vflag */)
|
||||||
{
|
{
|
||||||
|
|
||||||
try {
|
try {
|
||||||
@ -848,7 +848,7 @@ void FixATC::pre_force(int vflag)
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
void FixATC::post_force(int vflag)
|
void FixATC::post_force(int /* vflag */)
|
||||||
{
|
{
|
||||||
|
|
||||||
try {
|
try {
|
||||||
@ -884,7 +884,7 @@ void FixATC::setup_pre_neighbor()
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
void FixATC::min_pre_force(int vflag)
|
void FixATC::min_pre_force(int /* vflag */)
|
||||||
{
|
{
|
||||||
try {
|
try {
|
||||||
atc_->min_pre_force();
|
atc_->min_pre_force();
|
||||||
@ -896,7 +896,7 @@ void FixATC::min_pre_force(int vflag)
|
|||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
void FixATC::min_post_force(int vflag)
|
void FixATC::min_post_force(int /* vflag */)
|
||||||
{
|
{
|
||||||
try {
|
try {
|
||||||
atc_->min_post_force();
|
atc_->min_post_force();
|
||||||
|
|||||||
Reference in New Issue
Block a user