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ParM
parm
A molecular dynamics library
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#include <constraints.hpp>
Public Member Functions | |
| SmoothLocs (sptr< AtomGroup > atoms, Box &box, uint smoothn, uint skipn=1, bool usecom=false) | |
| 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 > > | smooth_locs () |
Public Member Functions inherited from StateTracker | |
| virtual | ~StateTracker () |
Public Attributes | |
| sptr< AtomGroup > | atoms |
| uint | smoothn |
| uint | skipn |
| Eigen::Matrix< flt, Eigen::Dynamic, NDIM > | curlocs |
| uint | numincur |
| vector< Eigen::Matrix< flt, Eigen::Dynamic, NDIM > > | locs |
| unsigned long | curt |
| bool | usecom |
| SmoothLocs::SmoothLocs | ( | sptr< AtomGroup > | atoms, |
| Box & | box, | ||
| uint | smoothn, | ||
| uint | skipn = 1, |
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| bool | usecom = false |
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| ) |
| void SmoothLocs::reset | ( | ) |
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inline |
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virtual |
This function is called once per timestep, when particles are in their set position.
Implements StateTracker.
| Eigen::Matrix<flt, Eigen::Dynamic, NDIM> SmoothLocs::curlocs |
| unsigned long SmoothLocs::curt |
| vector<Eigen::Matrix<flt, Eigen::Dynamic, NDIM> > SmoothLocs::locs |
| uint SmoothLocs::numincur |
| uint SmoothLocs::skipn |
| uint SmoothLocs::smoothn |
| bool SmoothLocs::usecom |
1.8.10