NMRRWSims/cpp
1
0
Fork 0
Code Issues 3 Pull Requests Actions Packages Projects Releases Wiki Activity

Registry to make easier additions of new models

Browse Source
This commit is contained in:
Dominik Demuth
2026-03-08 13:24:15 +01:00
parent c4485aac6f
commit 86ec6b220a
23 changed files with 174 additions and 136 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/motions/CMakeLists.txt
View File

@@ -1,8 +1,12 @@
# Create a library target for motions
add_library(
RWMotion STATIC
RWMotion OBJECT
conewobble.cpp
conewobble.h
conemotion.cpp
conemotion.h
diffusivemotion.cpp
diffusivemotion.h
coordinates.cpp
coordinates.h
base.cpp

41
src/motions/base.cpp
View File

@@ -1,22 +1,9 @@
#include "base.h"
#include "../utils/registry.h"
#include <iostream>
#include "coordinates.h"
#include "bimodalangle.h"
#include "isosmallangle.h"
#include "random.h"
#include "foursitejump.h"
#include "nsiteconejump.h"
#include "sixsitejump.h"
#include "rjoac.h"
#include "conewobble.h"
#include <stdexcept>
namespace motions {
BaseMotion::BaseMotion(std::string name, const double delta, const double eta) : m_name(std::move(name)), m_delta(delta), m_eta(eta) {}
@@ -43,31 +30,7 @@ namespace motions {
}
std::unique_ptr<BaseMotion> BaseMotion::createFromInput(const std::string& input) {
if (input == "FourSiteTetrahedral")
return std::make_unique<FourSiteTetrahedron>();
if (input == "SixSiteOctahedralC3")
return std::make_unique<SixSiteOctahedronC3>();
if (input == "IsotropicAngle")
return std::make_unique<SmallAngle>();
if (input == "RandomJump")
return std::make_unique<RandomJump>();
if (input == "BimodalAngle")
return std::make_unique<BimodalAngle>();
if (input == "NSiteConeJump")
return std::make_unique<NSiteJumpOnCone>();
if (input == "RandomJumpOnCone")
return std::make_unique<RandomJumpOnCone>();
if (input == "ConeWobble")
return std::make_unique<WobbleCone>();
throw std::invalid_argument("Invalid input " + input);
return Registry<BaseMotion>::create(input);
}
void BaseMotion::setParameters(const std::unordered_map<std::string, double> &parameters) {

13
src/motions/bimodalangle.cpp
View File

@@ -1,20 +1,17 @@
#include "bimodalangle.h"
#include "base.h"
#include "coordinates.h"
#include "../utils/registry.h"
static AutoRegister<motions::BaseMotion, motions::BimodalAngle> reg("BimodalAngle");
namespace motions {
BimodalAngle::BimodalAngle(const double delta, const double eta, const double angle1, const double angle2, const double prob) :
BaseMotion(std::string("BimodalAngle"), delta, eta),
DiffusiveMotion(std::string("BimodalAngle"), delta, eta),
m_angle1(angle1 * M_PI / 180.0),
m_angle2(angle2 * M_PI / 180.0),
m_prob(prob) {}
BimodalAngle::BimodalAngle() : BaseMotion(std::string("BimodalAngle")) {}
void BimodalAngle::initialize(std::mt19937_64& rng) {
m_prev_pos = draw_position(rng);
m_initial_omega = omega_q(m_prev_pos);
}
BimodalAngle::BimodalAngle() : DiffusiveMotion(std::string("BimodalAngle")) {}
double BimodalAngle::jump(std::mt19937_64& rng) {
const double angle = m_uni_dist(rng) < m_prob ? m_angle1 : m_angle2;

7
src/motions/bimodalangle.h
View File

@@ -2,16 +2,14 @@
#ifndef BIMODALANGLE_H
#define BIMODALANGLE_H
#include "base.h"
#include "coordinates.h"
#include "diffusivemotion.h"
namespace motions {
class BimodalAngle final : public BaseMotion {
class BimodalAngle final : public DiffusiveMotion {
public:
BimodalAngle(double, double, double, double, double);
BimodalAngle();
void initialize(std::mt19937_64& rng) override;
double jump(std::mt19937_64& rng) override;
[[nodiscard]] std::unique_ptr<BaseMotion> clone() const override;
void setParameters(const std::unordered_map<std::string, double> &) override;
@@ -22,7 +20,6 @@ namespace motions {
double m_angle1{0};
double m_angle2{0};
double m_prob{0};
coordinates::SphericalPos m_prev_pos{0., 0.};
};
}
#endif //BIMODALANGLE_H

18
src/motions/conemotion.cpp Normal file
View File

@@ -0,0 +1,18 @@
#include "conemotion.h"
namespace motions {
void ConeMotion::initialize(std::mt19937_64& rng) {
m_axis = draw_position(rng);
}
void ConeMotion::setParameters(const std::unordered_map<std::string, double> &parameters) {
BaseMotion::setParameters(parameters);
m_angle = parameters.at("angle");
}
std::unordered_map<std::string, double> ConeMotion::getParameters() const {
auto parameter = BaseMotion::getParameters();
parameter["angle"] = m_angle;
return parameter;
}
}

23
src/motions/conemotion.h Normal file
View File

@@ -0,0 +1,23 @@
#ifndef CONEMOTION_H
#define CONEMOTION_H
#include "base.h"
#include "coordinates.h"
namespace motions {
class ConeMotion : public BaseMotion {
public:
using BaseMotion::BaseMotion;
void initialize(std::mt19937_64& rng) override;
void setParameters(const std::unordered_map<std::string, double> &) override;
[[nodiscard]] std::unordered_map<std::string, double> getParameters() const override;
protected:
double m_angle{0};
coordinates::SphericalPos m_axis{1, 0};
};
}
#endif //CONEMOTION_H

23
src/motions/conewobble.cpp
View File

@@ -1,14 +1,13 @@
#include "conewobble.h"
#include "coordinates.h"
#include "../utils/registry.h"
static AutoRegister<motions::BaseMotion, motions::WobbleCone> reg("ConeWobble");
namespace motions {
WobbleCone::WobbleCone(const double delta, const double eta, const double chi) : BaseMotion("Wobble in Cone", delta, eta), m_angle(chi) {}
WobbleCone::WobbleCone() : BaseMotion("Wobble in Cone") {}
void WobbleCone::initialize(std::mt19937_64& rng) {
m_axis = draw_position(rng);
}
WobbleCone::WobbleCone(const double delta, const double eta, const double chi) : ConeMotion("Wobble in Cone", delta, eta) { m_angle = chi; }
WobbleCone::WobbleCone() : ConeMotion("Wobble in Cone") {}
double WobbleCone::jump(std::mt19937_64& rng) {
const double real_angle = m_uni_dist(rng) * m_angle;
@@ -20,18 +19,6 @@ namespace motions {
return std::make_unique<WobbleCone>(*this);
}
void WobbleCone::setParameters(const std::unordered_map<std::string, double> &parameters) {
BaseMotion::setParameters(parameters);
m_angle = parameters.at("angle");
}
std::unordered_map<std::string, double> WobbleCone::getParameters() const {
auto parameter = BaseMotion::getParameters();
parameter["angle"] = m_angle;
return parameter;
}
std::string WobbleCone::toString() const {
return std::string("ConeWobble/angle=") + std::to_string(m_angle);
}

13
src/motions/conewobble.h
View File

@@ -1,26 +1,17 @@
#ifndef CONEWOBBLE_H
#define CONEWOBBLE_H
#include "base.h"
#include "coordinates.h"
#include "conemotion.h"
namespace motions {
class WobbleCone final: public BaseMotion {
class WobbleCone final: public ConeMotion {
public:
WobbleCone(double, double, double);
WobbleCone();
void initialize(std::mt19937_64& rng) override;
double jump(std::mt19937_64& rng) override;
[[nodiscard]] std::unique_ptr<BaseMotion> clone() const override;
void setParameters(const std::unordered_map<std::string, double> &) override;
[[nodiscard]] std::unordered_map<std::string, double> getParameters() const override;
[[nodiscard]] std::string toString() const override;
private:
double m_angle{0};
coordinates::SphericalPos m_axis{1, 0};
};
}
#endif //CONEWOBBLE_H

8
src/motions/diffusivemotion.cpp Normal file
View File

@@ -0,0 +1,8 @@
#include "diffusivemotion.h"
namespace motions {
void DiffusiveMotion::initialize(std::mt19937_64& rng) {
m_prev_pos = draw_position(rng);
m_initial_omega = omega_q(m_prev_pos);
}
}

19
src/motions/diffusivemotion.h Normal file
View File

@@ -0,0 +1,19 @@
#ifndef DIFFUSIVEMOTION_H
#define DIFFUSIVEMOTION_H
#include "base.h"
#include "coordinates.h"
namespace motions {
class DiffusiveMotion : public BaseMotion {
public:
using BaseMotion::BaseMotion;
void initialize(std::mt19937_64& rng) override;
protected:
coordinates::SphericalPos m_prev_pos{0., 0.};
};
}
#endif //DIFFUSIVEMOTION_H

3
src/motions/foursitejump.cpp
View File

@@ -1,5 +1,8 @@
#include "foursitejump.h"
#include "coordinates.h"
#include "../utils/registry.h"
static AutoRegister<motions::BaseMotion, motions::FourSiteTetrahedron> reg("FourSiteTetrahedral");
namespace motions {
FourSiteTetrahedron::FourSiteTetrahedron(const double delta, const double eta) :

11
src/motions/isosmallangle.cpp
View File

@@ -1,16 +1,13 @@
#include "isosmallangle.h"
#include "coordinates.h"
#include "../utils/registry.h"
static AutoRegister<motions::BaseMotion, motions::SmallAngle> reg("IsotropicAngle");
namespace motions {
SmallAngle::SmallAngle(const double delta, const double eta, const double chi) :
BaseMotion(std::string("IsotropicAngle"), delta, eta), m_chi(chi * M_PI / 180.0) {}
SmallAngle::SmallAngle() : BaseMotion(std::string("IsotropicAngle")) {}
void SmallAngle::initialize(std::mt19937_64& rng) {
m_prev_pos = draw_position(rng);
m_initial_omega = omega_q(m_prev_pos);
}
DiffusiveMotion(std::string("IsotropicAngle"), delta, eta), m_chi(chi * M_PI / 180.0) {}
SmallAngle::SmallAngle() : DiffusiveMotion(std::string("IsotropicAngle")) {}
double SmallAngle::jump(std::mt19937_64& rng) {
const double gamma{2 * M_PI * m_uni_dist(rng)};

7
src/motions/isosmallangle.h
View File

@@ -2,16 +2,14 @@
#ifndef RWSIM_MOTIONISOSMALLANGLE_H
#define RWSIM_MOTIONISOSMALLANGLE_H
#include "base.h"
#include "coordinates.h"
#include "diffusivemotion.h"
namespace motions {
class SmallAngle final : public BaseMotion {
class SmallAngle final : public DiffusiveMotion {
public:
SmallAngle(double, double, double);
SmallAngle();
void initialize(std::mt19937_64& rng) override;
double jump(std::mt19937_64& rng) override;
[[nodiscard]] std::unique_ptr<BaseMotion> clone() const override;
void setParameters(const std::unordered_map<std::string, double> &) override;
@@ -20,7 +18,6 @@ namespace motions {
private:
double m_chi{0};
coordinates::SphericalPos m_prev_pos{0., 0.};
};
}
#endif //RWSIM_MOTIONISOSMALLANGLE_H

3
src/motions/nsiteconejump.cpp
View File

@@ -1,10 +1,13 @@
#include "nsiteconejump.h"
#include "coordinates.h"
#include "../utils/registry.h"
#include <cmath>
#include <vector>
static AutoRegister<motions::BaseMotion, motions::NSiteJumpOnCone> reg("NSiteConeJump");
namespace motions {
NSiteJumpOnCone::NSiteJumpOnCone(const double delta, const double eta, const int num_sites, const double chi) :
BaseMotion("NSiteJumpOnCone", delta, eta),

3
src/motions/random.cpp
View File

@@ -1,5 +1,8 @@
#include "random.h"
#include "../utils/registry.h"
static AutoRegister<motions::BaseMotion, motions::RandomJump> reg("RandomJump");
namespace motions {
RandomJump::RandomJump(const double delta, const double eta) : BaseMotion(std::string("RandomJump"), delta, eta) {}

24
src/motions/rjoac.cpp
View File

@@ -1,13 +1,13 @@
#include "rjoac.h"
#include "coordinates.h"
#include "../utils/registry.h"
static AutoRegister<motions::BaseMotion, motions::RandomJumpOnCone> reg("RandomJumpOnCone");
namespace motions {
RandomJumpOnCone::RandomJumpOnCone(const double delta, const double eta, const double chi) : BaseMotion("RJ on a Cone", delta, eta), m_angle(chi) {}
RandomJumpOnCone::RandomJumpOnCone() : BaseMotion("RJ on a Cone") {}
void RandomJumpOnCone::initialize(std::mt19937_64& rng) {
m_axis = draw_position(rng);
}
RandomJumpOnCone::RandomJumpOnCone(const double delta, const double eta, const double chi) : ConeMotion("RJ on a Cone", delta, eta) { m_angle = chi; }
RandomJumpOnCone::RandomJumpOnCone() : ConeMotion("RJ on a Cone") {}
double RandomJumpOnCone::jump(std::mt19937_64& rng) {
const double phi = 2 * M_PI * m_uni_dist(rng);
@@ -18,18 +18,6 @@ namespace motions {
return std::make_unique<RandomJumpOnCone>(*this);
}
void RandomJumpOnCone::setParameters(const std::unordered_map<std::string, double> &parameters) {
BaseMotion::setParameters(parameters);
m_angle = parameters.at("angle");
}
std::unordered_map<std::string, double> RandomJumpOnCone::getParameters() const {
auto parameter = BaseMotion::getParameters();
parameter["angle"] = m_angle;
return parameter;
}
std::string RandomJumpOnCone::toString() const {
return std::string("RandomJumpOnCone/angle=") + std::to_string(m_angle);
}

13
src/motions/rjoac.h
View File

@@ -1,26 +1,17 @@
#ifndef RJOAC_H
#define RJOAC_H
#include "base.h"
#include "coordinates.h"
#include "conemotion.h"
namespace motions {
class RandomJumpOnCone final: public BaseMotion {
class RandomJumpOnCone final: public ConeMotion {
public:
RandomJumpOnCone(double, double, double);
RandomJumpOnCone();
void initialize(std::mt19937_64& rng) override;
double jump(std::mt19937_64& rng) override;
[[nodiscard]] std::unique_ptr<BaseMotion> clone() const override;
void setParameters(const std::unordered_map<std::string, double> &) override;
[[nodiscard]] std::unordered_map<std::string, double> getParameters() const override;
[[nodiscard]] std::string toString() const override;
private:
double m_angle{0};
coordinates::SphericalPos m_axis{1, 0};
};
}

4
src/motions/sixsitejump.cpp
View File

@@ -1,6 +1,8 @@
#include "sixsitejump.h"
#include "coordinates.h"
#include "../utils/registry.h"
static AutoRegister<motions::BaseMotion, motions::SixSiteOctahedronC3> reg("SixSiteOctahedralC3");
namespace motions {
SixSiteOctahedronC3::SixSiteOctahedronC3(const double delta, const double eta, const double chi) :