R Under development (unstable) (2025-04-26 r88181 ucrt) -- "Unsuffered Consequences"
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> # R CMD BATCH --no-timing --no-restore --no-save ionization_tests.R ionization_tests.Rout
> 
> # Get rid of anything in the workspace:
> rm(list=ls()) 
> 
> library(httk)
> 
> calc_ionization(pH=7,pKa_Donor=5)
$fraction_neutral
[1] 0.009901

$fraction_charged
[1] 0.9901

$fraction_negative
[1] 0.9901

$fraction_positive
[1] 0

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Accept=5)
$fraction_neutral
[1] 0.9901

$fraction_charged
[1] 0.009901

$fraction_negative
[1] 0

$fraction_positive
[1] 0.009901

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Donor=10)
$fraction_neutral
[1] 0.999

$fraction_charged
[1] 0.000999

$fraction_negative
[1] 0.000999

$fraction_positive
[1] 0

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Accept=10)
$fraction_neutral
[1] 0.000999

$fraction_charged
[1] 0.999

$fraction_negative
[1] 0

$fraction_positive
[1] 0.999

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Donor="5,10")
$fraction_neutral
[1] 0.009891

$fraction_charged
[1] 0.9901

$fraction_negative
[1] 0.9901

$fraction_positive
[1] 0

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Accept="5,10")
$fraction_neutral
[1] 0.0009891

$fraction_charged
[1] 0.999

$fraction_negative
[1] 0

$fraction_positive
[1] 0.999

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Donor=10,pKa_Accept=5)
$fraction_neutral
[1] 0.9891

$fraction_charged
[1] 0.01088

$fraction_negative
[1] 0.0009891

$fraction_positive
[1] 0.009891

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Accept=10,pKa_Donor=5)
$fraction_neutral
[1] 0

$fraction_charged
[1] 0.01088

$fraction_negative
[1] 0.0009891

$fraction_positive
[1] 0.009891

$fraction_zwitter
[1] 0.9891

> 
> calc_ionization(pH=7,pKa_Donor="5,10",pKa_Accept=4)
$fraction_neutral
[1] 0.009891

$fraction_charged
[1] 0.9901

$fraction_negative
[1] 0.9901

$fraction_positive
[1] 9.891e-06

$fraction_zwitter
[1] 0

> calc_ionization(pH=7,pKa_Accept="5,10",pKa_Donor=4)
$fraction_neutral
[1] 0

$fraction_charged
[1] 0.01089

$fraction_negative
[1] 0.0009891

$fraction_positive
[1] 0.009901

$fraction_zwitter
[1] 0.9891

> 
> proc.time()
   user  system elapsed 
   1.51    0.26    1.76