Print minima3d object summary

`summary.minima3d` prints summary for 3D free energy minima (identifier, values of bins and collective variables, free energy and equilibrium populations).

# S3 method for minima3d
summary(object, temp = 300, eunit = "kJ/mol", ...)

Arguments

object

minima3d object

temp

temperature in Kelvins

eunit

energy units (kJ/mol or kcal/mol, kJ/mol is default)

...

further arguments passed to or from other methods.

Examples

tfes<-fes(acealanme3d, imax=5000)
minima<-fesminima(tfes)
summary(minima)
#>   letter CV1bin CV2bin CV3bin        CV1         CV2       CV3 free_energy
#> 1      A     20     60     64 -1.2466638  2.74266025  3.141593   -50.47667
#> 2      B      6     60     64 -2.6429272  2.74266025  3.141593   -49.67866
#> 3      C     19     31      1 -1.3463969 -0.14959965 -3.141593   -47.93663
#> 4      D     42     38      1  0.9474645  0.54853205 -3.141593   -46.90384
#> 5      E      7     37     64 -2.5431941  0.44879895  3.141593   -45.14893
#> 6      F      7     32      1 -2.5431941 -0.04986655 -3.141593   -45.02690
#> 7      G     43     63      1  1.0471976  3.04185955 -3.141593   -38.78232
#>   relative_pop        pop
#> 1    615300243 38.9728639
#> 2    446823271 28.3016019
#> 3    222233871 14.0762018
#> 4    146885234  9.3036502
#> 5     72679274  4.6034753
#> 6     69209177  4.3836807
#> 7      5660383  0.3585263