ParM
parm
A molecular dynamics library
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#include <constraints.hpp>
Public Member Functions | |
RsqTracker (sptr< AtomGroup > atoms, vector< unsigned long > ns, bool usecom=true) | |
void | reset () |
void | update (Box &box) |
This function is called once per timestep, when particles are in their set position. More... | |
vector< Eigen::Matrix< flt, Eigen::Dynamic, NDIM > > | xyz2 () |
vector< vector< flt > > | r2 () |
vector< Eigen::Matrix< flt, Eigen::Dynamic, NDIM > > | xyz4 () |
vector< vector< flt > > | r4 () |
vector< flt > | counts () |
Public Member Functions inherited from StateTracker | |
virtual | ~StateTracker () |
Public Attributes | |
sptr< AtomGroup > | atoms |
vector< RsqTracker1 > | singles |
unsigned long | curt |
bool | usecom |
vector< flt > RsqTracker::counts | ( | ) |
vector< vector< flt > > RsqTracker::r2 | ( | ) |
vector< vector< flt > > RsqTracker::r4 | ( | ) |
void RsqTracker::reset | ( | ) |
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virtual |
This function is called once per timestep, when particles are in their set position.
Implements StateTracker.
vector< Eigen::Matrix< flt, Eigen::Dynamic, NDIM > > RsqTracker::xyz2 | ( | ) |
vector< Eigen::Matrix< flt, Eigen::Dynamic, NDIM > > RsqTracker::xyz4 | ( | ) |
unsigned long RsqTracker::curt |
vector<RsqTracker1> RsqTracker::singles |
bool RsqTracker::usecom |