Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F70305197
FundamentalAtomicQuantity.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Jul 6, 05:50
Size
9 KB
Mime Type
text/x-c
Expires
Mon, Jul 8, 05:50 (2 d)
Engine
blob
Format
Raw Data
Handle
18817750
Attached To
rLAMMPS lammps
FundamentalAtomicQuantity.h
View Options
// 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
Event Timeline
Log In to Comment