Simple mover that holds lowest energy pose

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    • #1531

        I’m looking for a mover or class that holds the lowest energy pose found, and returns it at the end. I know I could use MonteCarlo and set kT extremely high, but it seems a bit hacky. Is there anything like this besides MC?

      • #8492

          If you have a protocols.moves.MonteCarlo object, you should be able to use the lowest_score_pose() and recover_low(pose) methods to recover the lowest energy structure ever encountered, regardless of the temperature of the MonteCarlo object.

        • #8494

            Wow. I had always thought that the pose was only compared and stored if mc.boltzmann was used. No idea why I thought that. Thanks

          • #8495

              Looking at the code, it looks like the evaluation for the lowest score pose only happens during the boltzmann method; line 416 or 477:
              if ( score < lowest_score() ) {
              *lowest_score_pose_ = pose;
              lowest_score_ = score;

              I guess you could have this in your code to accomplish it without boltzmann…

              if (score < mc.lowest_score()){

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