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ParM
parm
A molecular dynamics library
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#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... | |
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The volume of a single spherocylinder diameter: the width of the spherocylinder length: the end-to-end length.
1.8.10