Class MDStep
A class for retaining MD-steps with optionally associated variables
The MDStep class retains information on a single MD step.
Such a step may be represented by numerous quantities.
One may always add new information, but it may for instance
be used to retain information such as:
R, the atomic coordinates
V, the velocities
F, the forces
E, an energy associated with the current step.
Methods
| MDStep:set (args) | Set a specific value in the MDStep class This routine easily enables specifying a set of values simultaneously: |
| MDStep:set_R (R) | Shorthand for MDStep:set{R=R} |
| MDStep:set_V (V) | Shorthand for MDStep:set{V=V} |
| MDStep:set_F (F) | Shorthand for MDStep:set{F=F} |
| MDStep:set_E (E) | Shorthand for MDStep:set{E=E} |
Methods
- MDStep:set (args)
-
Set a specific value in the MDStep class This routine easily enables specifying a set of values simultaneously: MDStep:set{ R=R, F=F, E=E}
and one may subsequently query the data through:
R, F, E = MDStep.R, MDStep.F, MDStep.EParameters:
- args Routine for setting specific settings through direct table additions, i.e. MDStep set(R= R) will subsequently allow: MDStep.R queries.
- MDStep:set_R (R)
-
Shorthand for
MDStep:set{R=R}Parameters:
- R
- MDStep:set_V (V)
-
Shorthand for
MDStep:set{V=V}Parameters:
- V
- MDStep:set_F (F)
-
Shorthand for
MDStep:set{F=F}Parameters:
- F
- MDStep:set_E (E)
-
Shorthand for
MDStep:set{E=E}Parameters:
- E