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ReliaSolve / Molprobity2

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Check speed of reduce with -FLIP option in the new develop branch compared to the original #56

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

It seems to be much slower, perhaps since we added the shared_ptr approaches (like 2 vs. 5 seconds on 1A0F.pdb).

russell-taylor commented 3 years ago

Doing all of the floating-point number parsing was slowing things down. Made the new code cache the lines and parse them only as needed. This reduced the loading time by about a second.

russell-taylor commented 3 years ago

Modified the code to only load and parse the HET database if it ever needs to do a lookup. Also modified the code to not reduce the list if it is not either adding hydrogens or optimizing. This makes the new code faster than the old when running with -TRIM.

russell-taylor commented 3 years ago

Fixed in version 4.2.