mc_coordinates.F File Reference

#include "../../base/base_uses.f90"

Go to the source code of this file.

Modules
module	mc_coordinates
	contains miscellaneous subroutines used in the Monte Carlo runs,mostly geared towards changes in coordinates

Functions/Subroutines
subroutine, public	mc_coordinates::check_for_overlap (force_env, nchains, nunits, loverlap, mol_type, cell_length, molecule_number)
	looks for overlaps (intermolecular distances less than rmin) More...
subroutine, public	mc_coordinates::get_center_of_mass (coordinates, natom, center_of_mass, mass)
	calculates the center of mass of a given molecule More...
subroutine, public	mc_coordinates::mc_coordinate_fold (coordinates, nchains_tot, mol_type, mass, nunits, box_length)
	folds all the coordinates into the center simulation box using a center of mass cutoff More...
subroutine, public	mc_coordinates::generate_cbmc_swap_config (force_env, BETA, max_val, min_val, exp_max_val, exp_min_val, nswapmoves, rosenbluth_weight, start_atom, natoms_tot, nunits, nunits_mol, mass, loverlap, choosen_energy, old_energy, ionode, lremove, mol_type, nchains, source, group, rng_stream, avbmc_atom, rmin, rmax, move_type, target_atom)
	takes the last molecule in a force environment and moves it around to different center of mass positions and orientations, selecting one based on the rosenbluth weight More...
subroutine, public	mc_coordinates::rotate_molecule (r, mass, natoms, rng_stream)
	rotates a molecule randomly around the center of mass, sequentially in x, y, and z directions More...
subroutine, public	mc_coordinates::find_mc_test_molecule (mc_molecule_info, start_atom, box_number, molecule_type, rng_stream, box, molecule_type_old)
	selects a molecule at random to perform a MC move on...you can specify the box the molecule should be in, its type, both, or neither More...
subroutine, public	mc_coordinates::create_discrete_array (cell, discrete_array, step_size)
	generates an array that tells us which sides of the simulation cell we can increase or decrease using a discrete volume move More...
subroutine, public	mc_coordinates::cluster_search (mc_par, force_env, cluster, nchains, nunits, mol_type, total_clus)
	determine the number of cluster present in the given configuration based on the rclus value More...