Add TICA, max/min distance calc, and data projection commands#1075

Merged

drroe merged 200 commits intoAmber-MD:masterfrom

Apr 25, 2024

Commits on Mar 26, 2024

Another reorganization since full covar array needs separate
drroe
committed

Commits on Mar 29, 2024

Commits on Apr 1, 2024

Commits on Apr 3, 2024

Commits on Apr 5, 2024

Use typedef
drroe
committed

Commits on Apr 8, 2024

Commits on Apr 10, 2024

Commits on Apr 11, 2024

Start thinking about how to implement the general eigenvalue calc
drroe
committed

Commits on Apr 13, 2024

Commits on Apr 15, 2024

Commits on Apr 16, 2024

Ensure avg coords are set for TICA modes
Daniel R. Roe
committed
If precision of file is set/reset, indicate file needs to be written
Daniel R. Roe
committed
Add cumulative variance calculation
Daniel R. Roe
committed

Commits on Apr 17, 2024

Commits on Apr 18, 2024

Start new function to calculate matrices in a single pass
drroe
committed
Change var
drroe
committed
Do XXYY matrix
drroe
committed
Further simplify the calculation
drroe
committed
Slight reorganize
drroe
committed
Calculate means in a single pass
Daniel R. Roe
committed
Reorganize new functions into a separate umbrella function
Daniel R. Roe
committed
Normalize matrices in new function
Daniel R. Roe
committed
Put the TICA modes calculation in its own function
Daniel R. Roe
committed
Switch to the new function
Daniel R. Roe
committed
Put all the debug print functions in the same location
Daniel R. Roe
committed
Reorganize so that old functions are all grouped together
Daniel R. Roe
committed
Add sum for periodic sets
Daniel R. Roe
committed
Start COORDS set sum calc
Daniel R. Roe
committed
Add sum for COORDS sets
Daniel R. Roe
committed
Check if data sets are periodic
Daniel R. Roe
committed

Commits on Apr 23, 2024

Commits on Apr 24, 2024

Commits on Apr 25, 2024