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Address recent performance regression
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Reported in the schrodigner bug tracker as SHARED-7789

Our performance monitoring tests noticed that coordgen got about
10x slower after PR schrodinger#81. I guess the inner loop of minimization
must be hitting the max pretty frequently! We should address
that too.

(this doubles the max iterations from before schrodinger#81, but that's ok
because schrodinger#81 halved the calls to this function)

Before this change:

    slowest:  1.442s
    average: 0.044s
    molecules above 0.1s: 566
    molecules above 1s: 9

after this change:

    slowest: 0.151s
    average: 0.006s
    molecules above 0.1s: 12
    molecules above 1s: 0
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d-b-w committed Apr 8, 2021
1 parent 82914c5 commit 7eb1816
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion CoordgenMinimizer.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -37,7 +37,7 @@ static const unsigned int MAXIMUM_NUMBER_OF_SCORED_SOLUTIONS = 10000;
static const float REJECTED_SOLUTION_SCORE = 99999999.f;
CoordgenMinimizer::CoordgenMinimizer()
{
m_maxIterations = 10000;
m_maxIterations = 1000;
skipMinimization = false;
skipFlipFragments = false;
skipAvoidClashes = false;
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