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FundamentalAtomicQuantity.h
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Wed, Nov 13, 02:26

FundamentalAtomicQuantity.h
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// A class for defining an alternate atomic mass, needed for templating
#ifndef FUNDAMENTAL_ATOM_QUANTITY_H
#define FUNDAMENTAL_ATOM_QUANTITY_H
#include <string>
#include "PerAtomQuantity.h"
namespace ATC {
// forward declarations
class ATC_Method;
//--------------------------------------------------------
//--------------------------------------------------------
// Class FundamentalAtomQuantity
// A base class for defining objects that manage
// quantities defined at atoms based on lammps data
//--------------------------------------------------------
//--------------------------------------------------------
class FundamentalAtomQuantity : public ShallowAtomQuantity<double> {
public:
// constructor
FundamentalAtomQuantity(ATC_Method * atc,
LammpsInterface::FundamentalAtomQuantity atomQuantity,
AtomType atomType=INTERNAL);
// destructor
virtual ~FundamentalAtomQuantity() {};
/** specialized reset to account for quantities which lammps can change */
virtual void lammps_force_reset() {this->force_reset();};
protected:
/** enumerates the type of atom quantity being considered */
LammpsInterface::FundamentalAtomQuantity atomQuantity_;
/** converts from Lammps units to ATC units */
double unitsConversion_;
/** sets lammps data based on the quantity */
virtual void set_lammps_to_quantity() const;
/** sets the quantity based on a lammps pointer */
virtual void set_quantity_to_lammps() const
{ShallowAtomQuantity<double>::set_quantity_to_lammps(); if (unitsConversion_!=1.) quantity_ *= unitsConversion_;};
/** gets appropriate pointer for lammps data */
virtual double * lammps_scalar() const
{return lammpsInterface_->atom_scalar(atomQuantity_);};
/** gets appropriate pointer for lammps data */
virtual double ** lammps_vector() const
{return lammpsInterface_->atom_vector(atomQuantity_);};
private:
// do not define
FundamentalAtomQuantity();
};
//--------------------------------------------------------
//--------------------------------------------------------
// Class AtomMass
//--------------------------------------------------------
//--------------------------------------------------------
class AtomMass : public FundamentalAtomQuantity {
public:
// constructor
AtomMass(ATC_Method * atc,AtomType atomType = INTERNAL);
// destructor
virtual ~AtomMass() {};
/** sets the quantity to a given value */
virtual void operator=(const DENS_MAT & target)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** sets the quantity to a given constant value */
virtual void operator=(const double & target)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** adds the given data to the Lammps quantity */
virtual void operator+=(const DENS_MAT & addition)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** adds the scalar data to the Lammps quantity for AtC atoms */
virtual void operator+=(double addition)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** subtracts the given data from the Lammps quantity */
virtual void operator-=(const DENS_MAT & subtraction)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
virtual void operator-=(double subtracts)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
virtual void operator*=(const DENS_MAT & multiplier)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
virtual void operator*=(double multiplier)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
virtual void operator/=(const DENS_MAT & divisor)
{throw ATC_Error("Cannot modify type-based atom mass");};
/** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */
virtual void operator/=(double divisor)
{throw ATC_Error("Cannot modify type-based atom mass");};
protected:
/** sets lammps data based on the quantity */
virtual void set_lammps_to_quantity() const {};
/** sets the quantity based on a lammps pointer */
virtual void set_quantity_to_lammps() const;
/** gets appropriate pointer for lammps data */
virtual double * lammps_scalar() const
{return NULL;};
/** gets appropriate pointer for lammps data */
virtual double ** lammps_vector() const
{return NULL;};
private:
// do not define
AtomMass();
};
//--------------------------------------------------------
//--------------------------------------------------------
// Class ComputedAtomQuantity
// A base class for defining objects that manage
// quantities defined at atoms by Lammps computes
// The compute associated with the tag must already
// be initialized.
//--------------------------------------------------------
//--------------------------------------------------------
class ComputedAtomQuantity : public ShallowAtomQuantity<double> {
public:
// constructor
ComputedAtomQuantity(ATC_Method * atc,
const std::string & tag,
double unitsConversion = 1.,
AtomType atomType=INTERNAL);
// destructor
virtual ~ComputedAtomQuantity() {};
/** resets compute, must be this way to accomodate atom sorting between runs */
virtual void post_exchange() {this->needReset_ = true;};
/** specialized reset to account for forcing lammps to perform the compute */
virtual void force_reset();
/** specialized reset to account for quantities which lammps can change */
virtual void lammps_force_reset() {this->force_reset();};
// remove operations that change the lammps data
/** returns a non-const version for manipulations and changes, resets dependent quantities */
virtual DENS_MAT & set_quantity()
{throw ATC_Error("ComputedAtomQuantity::set_quantity - Cannot modify computed per atom quantities"); return quantity_;};
/** sets the quantity to a given constant value */
virtual void operator=(const DENS_MAT & target)
{throw ATC_Error("ComputedAtomQuantity::operator= - Cannot modify computed per atom quantities");};
/** adds the given data to the Lammps quantity */
virtual void operator+=(const DENS_MAT & addition)
{throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");};
/** adds the scalar data to the Lammps quantity for AtC atoms */
virtual void operator+=(double addition)
{throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");};
/** subtracts the given data from the Lammps quantity */
virtual void operator-=(const DENS_MAT & subtraction)
{throw ATC_Error("ComputedAtomQuantity::operator-= - Cannot modify computed per atom quantities");};
/** subtracts the scalar data from the Lammps quantity for AtC atoms */
virtual void operator-=(double subtraction)
{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 */
virtual void operator*=(const DENS_MAT & multiplier)
{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 */
virtual void operator*=(double multiplier)
{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 */
virtual void operator/=(const DENS_MAT & divisor)
{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 */
virtual void operator/=(double divisor)
{throw ATC_Error("ComputedAtomQuantity::operator/= - Cannot modify computed per atom quantities");};
protected:
/** pointer to Lammps compute, meant as rapid indexing only (do not use!) */
COMPUTE_POINTER computePointer_;
/** tag for Lammps compute */
std::string computeTag_;
/** units conversion from LAMMPS to ATC units */
double unitsConversion_;
/** sets the quantity based on a lammps pointer */
virtual void set_quantity_to_lammps() const
{ShallowAtomQuantity<double>::set_quantity_to_lammps(); if (unitsConversion_!=1.) quantity_ *= unitsConversion_;};
/** gets appropriate data for lammps pointer */
virtual double * lammps_scalar() const {return lammpsInterface_->compute_vector_peratom(computePointer_);};
/** gets appropriate data for lammps pointer */
virtual double ** lammps_vector() const {return lammpsInterface_->compute_array_peratom(computePointer_);};
// not needed if no MPI
/** sets lammps data based on the quantity */
virtual void set_lammps_to_quantity() const
{throw ATC_Error("ComputedAtomQuantity::set_lammps_to_quantity - Cannot modify a compute's LAMMPS data");};
private:
// do not define
ComputedAtomQuantity();
};
}
#endif

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