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