Open eahenle opened 2 years ago
Also, can bonding rules be handled via a matrix, instead of a huge list of structs? Deciding if two atoms are bonded currently means searching over 4k rules. Instead, the bond rule matrix could be constructed ahead of time, and then it would just be a matter of looking up the value at the correct indices.
Bonding needs to be faster. To bond a 6*6*7 UiO-66, for example, takes about 90 minutes. Bonding the 1*1*1 cell takes 18 seconds.
Four ways to increase speed: