Information computation

class ComputeInfo(all_info, group)

The constructor of an object of computing some important information, including temperature, pressure, momentum, and potential of a group of particles.

Parameters:
  • all_info (AllInfo) – The system information.
  • group (ParticleSet) – The group of particles.
setNdof(unsigned int nfreedom)

sets the degree of freedom.

Example:

comp_info = galamost.ComputeInfo(all_info, group)