StepWiseSampler objects are concatenated together to define the sampling loop, and can go through millions of poses.
Codes in the folder src/protocols/stepwise/StepWiseSampler are for the StepWiseSampler class and its subclasses,
which is subclass of moves::Mover.
The root path contains generic abstract base classes and simple base classes for inheritance and basic functionality.
Some classes take multiple rotamer sampler instances and assemble them in linear of combinatorial way for complex tasks (e.g. StepWiseSamplerComb, StepWiseSamplerSizedAny).
The rna/ folder contains RNA specific StepWiseSampler samplers for backbone, sugar
ring and chi angle.
StepWiseSampler samplers apply new rotamer conformation to a pose until all rotamer has been navigated.
Example code:
RNA_SuiteStepWiseSampler sampler( ... ); //Declaration
//Various settings
sampler.set_fast( true );
sampler.set_random( false ); //Controls random sampling
//NEVER FORGET to initialize after setting
sampler.init();
//For non-random sampling (sampler ends at at finite # of steps)
for ( sampler.reset(); sampler.not_end(); ++sampler ) {
sampler.apply( pose ); //Apply rotamer to pose
...
}
//For random sampling (sampler never ends)
sampler.set_random( true );
sampler.reset();
Size const max_tries = 10000;
for ( Size i = 1; i <= max_tries; ++i, ++sampler ) {
sampler.apply( pose ); //Apply rotamer to pose
...
}Go back to StepWiseSampleAndScreen.
Go all the way back to StepWise Overview.