Re: [IMP-dev] Final score and optimizer questions

[Daniel Russel <>]

On Feb 18, 2009, at 7:32 AM, Davide Baú wrote:

Hi,

I have a couple of question regarding how to visualize detailed information about the final score of a model and the Metropolis criteria:

1. Is there a way to show/determine each particle contribution to the final score (i.e. is it possible to determine the amount of restraints fulfilled by each particle of the model)?

Not currently. This would be a nice ability to have (although not entirely well defined) but I don't have any ideas for a good way to provide it. This might be a way to use the disabled bit on particles (disable all particles but the slice you are interested in). The disabled bit is currently a mess, so having a well defined use would be good. That would require a hour or so of going through existing restraints and making sure they skip disabled particles. It could be done.

2. About the temperature in the Monte Carlo optimizer. The get_temperature() method returns the temperature set for the Metropolis criteria. Is there a way to show how the temperature decreases during the optimization protocol?

std::cout << mc->get_temperature(); :-)

The temperature only decreases if you change it, so you need to set up a look calling set_temperature and optimize.