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Particle property getters #4473

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merged 3 commits into from
Mar 14, 2022
Merged

Particle property getters #4473

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3cabd06
particle getters for always-there-properties
christophlohrmann Mar 14, 2022
0082359
more getters
christophlohrmann Mar 14, 2022
a27b3de
Merge branch 'python' into particle_property_getters
kodiakhq[bot] Mar 14, 2022
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52 changes: 1 addition & 51 deletions src/core/particle_data.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -373,32 +373,6 @@ int number_of_particles_with_type(int type);
// This is needed, because cython does not support conditional compilation
// within a ctypedef definition

#ifdef LB_ELECTROHYDRODYNAMICS
inline Utils::Vector3d get_particle_mu_E(Particle const *p) {
return p->mu_E();
}
#endif

#ifdef ROTATION
inline Utils::Vector3d get_particle_omega_body(Particle const *p) {
return p->omega();
}

inline Utils::Vector3d get_particle_torque_body(Particle const *p) {
return p->torque();
}

inline Utils::Quaternion<double> get_particle_quat(Particle const *p) {
return p->quat();
}
#endif

inline double get_particle_q(Particle const *p) { return p->q(); }

#ifdef VIRTUAL_SITES
inline bool get_particle_virtual(Particle const *p) { return p->is_virtual(); }
#endif

#ifdef VIRTUAL_SITES_RELATIVE
inline Utils::Quaternion<double> get_particle_vs_quat(Particle const *p) {
return p->vs_relative().quat;
Expand All @@ -412,19 +386,7 @@ inline Utils::Quaternion<double> get_particle_vs_relative(Particle const *p,
}
#endif

#ifdef DIPOLES
inline double get_particle_dipm(Particle const *p) { return p->dipm(); }
#endif

#ifdef EXTERNAL_FORCES
inline Utils::Vector3d get_particle_ext_force(Particle const *p) {
return p->ext_force();
}
#ifdef ROTATION
inline Utils::Vector3d get_particle_ext_torque(Particle const *p) {
return p->ext_torque();
}
#endif
inline Utils::Vector3i get_particle_fix(Particle const *p) {
return Utils::Vector3i{
{p->is_fixed_along(0), p->is_fixed_along(1), p->is_fixed_along(2)}};
Expand Down Expand Up @@ -452,24 +414,12 @@ inline double get_particle_gamma_rot(Particle const *p) {
#endif // ROTATION
#endif // THERMOSTAT_PER_PARTICLE

#ifdef ENGINE
inline ParticleParametersSwimming get_particle_swimming(Particle const *p) {
return p->swimming();
}
#endif

#ifdef ROTATIONAL_INERTIA
inline Utils::Vector3d get_particle_rotational_inertia(Particle const *p) {
return p->rinertia();
}
#endif

#ifdef ROTATION
inline Utils::Vector3i get_particle_rotation(Particle const *p) {
return Utils::Vector3i{{p->can_rotate_around(0), p->can_rotate_around(1),
p->can_rotate_around(2)}};
}
#endif
#endif // ROTATION

/**
* @brief Check if particle exists.
Expand Down
78 changes: 32 additions & 46 deletions src/python/espressomd/particle_data.pxd
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Original file line number Diff line number Diff line change
Expand Up @@ -25,53 +25,51 @@ include "myconfig.pxi"

from .utils cimport Span


# Import particle data structures and setter functions from particle_data.hpp
cdef extern from "particle_data.hpp":
cppclass BondView:
int bond_id()
Span[const int] partner_ids()

ctypedef struct particle_parameters_swimming "ParticleParametersSwimming":
bool swimming
double f_swim
double v_swim
int push_pull
double dipole_length

# Note: Conditional compilation is not possible within ctypedef blocks.
# Therefore, only member variables are imported here, which are always compiled into ESPResSo.
# For all other properties, getter-functions have to be used on the c
# level.
ctypedef struct particle_properties "ParticleProperties":
int identity
int mol_id
int type
double mass

ctypedef struct particle_position "ParticlePosition":
Vector3d p
Vector3d calc_director()

ctypedef struct particle_force "ParticleForce":
Vector3d f

ctypedef struct particle_momentum "ParticleMomentum":
Vector3d v

ctypedef struct particle_local "ParticleLocal":
Vector3i i
double lees_edwards_offset
int lees_edwards_flag
# level.

ctypedef struct particle "Particle":
particle_properties p
particle_position r
particle_momentum m
particle_force f
particle_local l
vector[int] exclusions() except +
Vector3d calc_dip()

IF ENGINE:
ctypedef struct particle_parameters_swimming "ParticleParametersSwimming":
bool swimming
double f_swim
double v_swim
int push_pull
double dipole_length
int type()
int identity()
double mass()
int mol_id()
Vector3d pos()
Vector3d calc_director()
Vector3d force()
Vector3d v()
Vector3i image_box()
double lees_edwards_offset()
int lees_edwards_flag()

Vector3d rinertia()
Vector3d mu_E()
double q()
Vector3d omega()
Vector3d torque()
Quaternion[double] quat()
double dipm()
bint is_virtual()
Vector3d ext_force()
Vector3d ext_torque()
particle_parameters_swimming swimming()

# Setter/getter/modifier functions functions
void prefetch_particle_data(vector[int] ids)
Expand All @@ -88,7 +86,6 @@ cdef extern from "particle_data.hpp":

IF ROTATIONAL_INERTIA:
void set_particle_rotational_inertia(int part, const Vector3d & rinertia)
Vector3d get_particle_rotational_inertia(const particle * p)

IF ROTATION:
void set_particle_rotation(int part, const Vector3i & flag)
Expand All @@ -98,30 +95,24 @@ cdef extern from "particle_data.hpp":

IF LB_ELECTROHYDRODYNAMICS:
void set_particle_mu_E(int part, const Vector3d & mu_E)
Vector3d get_particle_mu_E(const particle * p)

void set_particle_type(int part, int type)

void set_particle_mol_id(int part, int mid)

IF ROTATION:
void set_particle_quat(int part, const Quaternion[double] & quat)
Quaternion[double] get_particle_quat(const particle * p)
void set_particle_director(int part, const Vector3d & director)
void set_particle_omega_lab(int part, const Vector3d & omega)
void set_particle_omega_body(int part, const Vector3d & omega)
void set_particle_torque_lab(int part, const Vector3d & torque)
Vector3d get_particle_omega_body(const particle * p)
Vector3d get_particle_torque_body(const particle * p)

IF DIPOLES:
void set_particle_dip(int part, const Vector3d & dip)
void set_particle_dipm(int part, double dipm)
double get_particle_dipm(const particle * p)

IF VIRTUAL_SITES:
void set_particle_virtual(int part, int isVirtual)
bint get_particle_virtual(const particle * p)

IF THERMOSTAT_PER_PARTICLE:
IF PARTICLE_ANISOTROPY:
Expand All @@ -145,15 +136,11 @@ cdef extern from "particle_data.hpp":
void set_particle_vs_relative(int part, int vs_relative_to, double vs_distance, const Quaternion[double] & rel_ori)
void set_particle_vs_quat(int part, const Quaternion[double] & vs_quat)

double get_particle_q(const particle * p)

IF EXTERNAL_FORCES:
IF ROTATION:
void set_particle_ext_torque(int part, const Vector3d & torque)
Vector3d get_particle_ext_torque(const particle * p)

void set_particle_ext_force(int part, const Vector3d & force)
Vector3d get_particle_ext_force(const particle * p)

void set_particle_fix(int part, const Vector3i & flag)
Vector3i get_particle_fix(const particle * p)
Expand All @@ -168,7 +155,6 @@ cdef extern from "particle_data.hpp":

IF ENGINE:
void set_particle_swimming(int part, particle_parameters_swimming swim)
particle_parameters_swimming get_particle_swimming(const particle * p)

int remove_particle(int part) except +

Expand Down
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