StepWiseSampler objects are concatenated together to define the sampling loop, and can go through millions of poses.

How to use

Codes in the folder src/protocols/stepwise/StepWiseSampler are for the StepWiseSampler class and its subclasses, which is subclass of moves::Mover.

Folder organization

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.

How to use

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

//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 );
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.

See Also