ParM
parm
A molecular dynamics library
|
#include <interaction.hpp>
Public Member Functions | |
SCAtomVec (vector< double > masses) | |
SCAtomVec (uint N, flt mass) | |
AtomVec & | vec () |
Atom & | operator[] (cuint n) |
Atom & | operator[] (cuint n) const |
AtomID | get_id (cuint n) |
IDPair | pair (cuint n) |
uint | size () const |
Number of atoms in the group. More... | |
uint | pairs () const |
~SCAtomVec () | |
Public Member Functions inherited from AtomGroup | |
virtual Atom & | get (cuint n) |
virtual AtomIter | begin () |
For use in a for loop. More... | |
virtual AtomIter | end () |
Vec | com () const |
center of mass More... | |
Vec | com_force () const |
center of mass force (i.e., sum of all forces) More... | |
Vec | com_velocity () const |
center of mass velocity More... | |
flt | mass () const |
Mass of the whole group. More... | |
flt | kinetic_energy (const Vec originvelocity=Vec::Zero()) const |
Total kinetic_energy energy of the group. More... | |
Vec | momentum () const |
Total momentum. More... | |
flt | gyradius () const |
\(R_g\) More... | |
Vec | torque (const Vec loc) const |
Total torque about a given location. More... | |
Vec | torque () const |
flt | moment_about (const Vec axis, const Vec loc) const |
Moment of inertia of the atoms about an axis. More... | |
flt | moment_about (const Vec axis) const |
Vec | angular_momentum (const Vec loc) const |
Angular momentum. More... | |
Vec | angular_momentum () const |
Matrix | moment (const Vec loc) const |
Moment of inertia of the atoms as a whole. More... | |
Matrix | moment () const |
Vec | omega (const Vec loc) const |
Angular velocity. More... | |
Vec | omega () const |
void | add_omega (Vec w, Vec origin) |
Add a given angular velocity to all atoms, by adding to their velocity. More... | |
void | add_omega (Vec w) |
void | reset_L () |
Reset angular momentum to 0. More... | |
void | add_velocity (Vec v) |
for resetting. Adds a fixed velocity to all atoms More... | |
void | reset_com_velocity () |
Subtracts the center of mass velocity from all atoms. More... | |
void | randomize_velocities (flt T) |
Randomize velocities, for a specific temperature. More... | |
void | reset_forces () |
for timestepping More... | |
virtual | ~AtomGroup () |
Static Public Member Functions | |
static flt | volume (flt diameter, flt length, uint dim=NDIM) |
The volume of a single spherocylinder diameter: the width of the spherocylinder length: the end-to-end length. More... | |
|
inline |
|
inline |
|
inline |
The volume of a single spherocylinder diameter: the width of the spherocylinder length: the end-to-end length.