10 #ifndef IMPISD_MOLECULAR_DYNAMICS_MOVER_H
11 #define IMPISD_MOLECULAR_DYNAMICS_MOVER_H
13 #include <IMP/isd/isd_config.h>
17 IMPISD_BEGIN_NAMESPACE
29 unsigned get_number_of_md_steps()
const {
return nsteps_; }
30 void set_number_of_md_steps(
unsigned nsteps) {
43 void save_coordinates();
47 std::vector<std::vector<double> > coordinates_;
48 std::vector<std::vector<double> > velocities_;
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Simple molecular dynamics optimizer.
virtual void do_reject()=0
Implement reset_proposed_move()
Return value of the MonteCarloMover::propose() function.
A more IMP-like version of the std::vector.
Class for storing model, its restraints, constraints, and particles.
A base class for classes which perturb particles.
The base class for movers for Monte Carlo optimization.
A smart pointer to a ref-counted Object that is a class member.
virtual MonteCarloMoverResult do_propose()=0
Implement propose_move()
double Float
Basic floating-point value (could be float, double...)
Modify a set of continuous variables using a MD simulation.
#define IMP_USAGE_CHECK(expr, message)
A runtime test for incorrect usage of a class or method.
Molecular dynamics optimizer on 1-D and 3-D particles.
virtual ModelObjectsTemp do_get_inputs() const =0