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    c1049ce1
    Splitting performCalc into pieces · c1049ce1
    Giovanni Bussi authored
    In particular, I would like to be able to just do the
    "forward" loop (calculate()) and not the "backward" loop
    (apply()). In this manner, when computing foreign biases
    for acceptance in replica exchange, I will only call the
    forward loop, which computes colvars and biases. Clearly,
    we should move printing/analysis/hills-adding stuff
    outside the "calculate" method, so as to avoid doing these
    things in the acceptance calculation. I wait for this further
    cleaning since, until replica exchange is not actually there,
    there is no practical difference. Also, we may decide to change
    a bit the name of methods (calculate/apply are becoming a bit
    misleading?)
    c1049ce1
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    Splitting performCalc into pieces
    Giovanni Bussi authored
    In particular, I would like to be able to just do the
    "forward" loop (calculate()) and not the "backward" loop
    (apply()). In this manner, when computing foreign biases
    for acceptance in replica exchange, I will only call the
    forward loop, which computes colvars and biases. Clearly,
    we should move printing/analysis/hills-adding stuff
    outside the "calculate" method, so as to avoid doing these
    things in the acceptance calculation. I wait for this further
    cleaning since, until replica exchange is not actually there,
    there is no practical difference. Also, we may decide to change
    a bit the name of methods (calculate/apply are becoming a bit
    misleading?)
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