contains miscellaneous subroutines used in the Monte Carlo runs,mostly geared towards changes in coordinates More...

Functions/Subroutines
subroutine, public	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	get_center_of_mass (coordinates, natom, center_of_mass, mass)
	calculates the center of mass of a given molecule More...

subroutine, public	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	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	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	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	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	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...

Detailed Description

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

Author: MJM

Function/Subroutine Documentation

◆ check_for_overlap()

subroutine, public mc_coordinates::check_for_overlap	(	type(force_env_type), pointer	force_env,
		integer, dimension(:), intent(in)	nchains,
		integer, dimension(:), intent(in)	nunits,
		logical, intent(out)	loverlap,
		integer, dimension(:), intent(in)	mol_type,
		real(kind=dp), dimension(1:3), intent(in), optional	cell_length,
		integer, intent(in), optional	molecule_number
	)

looks for overlaps (intermolecular distances less than rmin)

Parameters

force_env	the force environment containing the coordinates
nchains	the number of molecules of each type in the box
nunits	the number of interaction sites for each molecule
loverlap	returns .TRUE. if atoms overlap
mol_type	an array that indicates the type of each molecule
cell_length	the length of the box...if none is specified, it uses the cell found in the force_env
molecule_number	if present, just look for overlaps with this molecule

Suitable for parallel use.

Author: MJM

Definition at line 67 of file mc_coordinates.F.

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◆ get_center_of_mass()

subroutine, public mc_coordinates::get_center_of_mass	(	real(kind=dp), dimension(:, :), intent(in)	coordinates,
		integer, intent(in)	natom,
		real(kind=dp), dimension(1:3), intent(out)	center_of_mass,
		real(kind=dp), dimension(:), intent(in)	mass
	)

calculates the center of mass of a given molecule

Parameters

coordinates	the coordinates of the atoms in the molecule
natom	the number of atoms in the molecule
center_of_mass	the coordinates of the center of mass
mass	the mass of the atoms in the molecule

Designed for parallel use.

Author: MJM

Definition at line 188 of file mc_coordinates.F.

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◆ mc_coordinate_fold()

subroutine, public mc_coordinates::mc_coordinate_fold	(	real(kind=dp), dimension(:, :), intent(inout)	coordinates,
		integer, intent(in)	nchains_tot,
		integer, dimension(:), intent(in)	mol_type,
		real(kind=dp), dimension(:, :), intent(in)	mass,
		integer, dimension(:), intent(in)	nunits,
		real(kind=dp), dimension(1:3), intent(in)	box_length
	)

folds all the coordinates into the center simulation box using a center of mass cutoff

Parameters

coordinates	the coordinates of the atoms in the system
nchains_tot	the total number of molecules in the box
mol_type	an array that indicates the type of every molecule in the box
mass	the mass of every atom for all molecule types
nunits	the number of interaction sites for each molecule type
box_length	an array for the lengths of the simulation box sides Designed for parallel use.

Author: MJM

Definition at line 235 of file mc_coordinates.F.

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◆ generate_cbmc_swap_config()

subroutine, public mc_coordinates::generate_cbmc_swap_config	(	type(force_env_type), pointer	force_env,
		real(kind=dp), intent(in)	BETA,
		real(kind=dp), intent(in)	max_val,
		real(kind=dp), intent(in)	min_val,
		real(kind=dp), intent(in)	exp_max_val,
		real(kind=dp), intent(in)	exp_min_val,
		integer, intent(in)	nswapmoves,
		real(kind=dp), intent(out)	rosenbluth_weight,
		integer, intent(in)	start_atom,
		integer, intent(in)	natoms_tot,
		integer, dimension(:), intent(in)	nunits,
		integer, intent(in)	nunits_mol,
		real(dp), dimension(1:nunits_mol), intent(in)	mass,
		logical, intent(out)	loverlap,
		real(kind=dp), intent(out)	choosen_energy,
		real(kind=dp), intent(in)	old_energy,
		logical, intent(in)	ionode,
		logical, intent(in)	lremove,
		integer, dimension(:), intent(in)	mol_type,
		integer, dimension(:), intent(in)	nchains,
		integer, intent(in)	source,
		type(mp_comm_type)	group,
		type(rng_stream_type), intent(inout)	rng_stream,
		integer, intent(in), optional	avbmc_atom,
		real(kind=dp), intent(in), optional	rmin,
		real(kind=dp), intent(in), optional	rmax,
		character(len=*), intent(in), optional	move_type,
		integer, intent(in), optional	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

Parameters

force_env	the force environment containing the coordinates
BETA	the value of 1/kT for this simulations, in a.u.
max_val	...
min_val	...
exp_max_val	...
exp_min_val	...
nswapmoves	the number of desired trial configurations
rosenbluth_weight	the Rosenbluth weight for this set of configs
start_atom	the atom number that the molecule to be swapped starts on
natoms_tot	the total number of interaction sites in the box
nunits	the number of interaction sites for every molecule_type
nunits_mol	...
mass	the mass for every interaction site of every molecule type
loverlap	the flag that indicates if all of the configs have an atomic overlap
choosen_energy	the energy of the chosen config
old_energy	the energy that we subtract from all of the trial energies to prevent numerical overflows
ionode	indicates if we're on the main CPU
lremove	is this the Rosenbluth weight for a removal box?
mol_type	an array that contains the molecule type for every atom in the box
nchains	the number of molecules of each type in this box
source	the MPI source value, for broadcasts
group	the MPI group value, for broadcasts
rng_stream	the random number stream that we draw from
avbmc_atom	...
rmin	...
rmax	...
move_type	...
target_atom	...

Optional Avbmc Flags

avbmc_atom: the atom number that serves for the target atom in each molecule (1 is the first atom in the molecule, etc.)
rmin: the minimum AVBMC radius for the shell around the target
rmax: the maximum AVBMC radius for the shell around the target
move_type: generate configs in the "in" or "out" volume
target_atom: the number of the avbmc atom in the target molecule

: Suitable for parallel.

Author: MJM

Definition at line 326 of file mc_coordinates.F.

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◆ rotate_molecule()

subroutine, public mc_coordinates::rotate_molecule	(	real(kind=dp), dimension(1:3, 1:natoms), intent(inout)	r,
		real(kind=dp), dimension(1:natoms), intent(in)	mass,
		integer, intent(in)	natoms,
		type(rng_stream_type), intent(inout)	rng_stream
	)

rotates a molecule randomly around the center of mass, sequentially in x, y, and z directions

Parameters

r	the coordinates of the molecule to rotate
mass	the mass of all the atoms in the molecule
natoms	the number of atoms in the molecule
rng_stream	the stream we pull random numbers from

Use only in serial.

Author: MJM

Definition at line 626 of file mc_coordinates.F.

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◆ find_mc_test_molecule()

subroutine, public mc_coordinates::find_mc_test_molecule	(	type(mc_molecule_info_type), pointer	mc_molecule_info,
		integer, intent(out)	start_atom,
		integer, intent(out)	box_number,
		integer, intent(out)	molecule_type,
		type(rng_stream_type), intent(inout)	rng_stream,
		integer, intent(in), optional	box,
		integer, intent(in), optional	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

Parameters

mc_molecule_info	the structure that contains some global molecule data
start_atom	the number of the first atom in the chosen molecule in relation to the force_env it's in
box_number	the box the chosen molecule is in
molecule_type	the type of molecule the chosen molecule is
rng_stream	the stream we pull random numbers from
box	if present, tells the routine which box to grab a molecule from
molecule_type_old	if present, tells the routine which molecule type to select from

Author: MJM

Definition at line 714 of file mc_coordinates.F.

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◆ create_discrete_array()

subroutine, public mc_coordinates::create_discrete_array	(	real(dp), dimension(1:3), intent(in)	cell,
		integer, dimension(1:3, 1:2), intent(out)	discrete_array,
		real(dp), intent(in)	step_size
	)

generates an array that tells us which sides of the simulation cell we can increase or decrease using a discrete volume move

Parameters

cell	the lengths of the sides of the cell
discrete_array	the array that indicates which sides we can move
step_size	the size of the discrete volume move

Suitable for parallel.

Author: MJM

Definition at line 866 of file mc_coordinates.F.

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◆ cluster_search()

subroutine, public mc_coordinates::cluster_search	(	type(mc_simpar_type), pointer	mc_par,
		type(force_env_type), pointer	force_env,
		integer, dimension(:, :), intent(inout)	cluster,
		integer, dimension(:), intent(in)	nchains,
		integer, dimension(:), intent(in)	nunits,
		integer, dimension(:), intent(in)	mol_type,
		integer, intent(inout)	total_clus
	)

determine the number of cluster present in the given configuration based on the rclus value

Parameters

mc_par	the mc parameters for the force env
force_env	the force environment containing the coordinates
cluster	...
nchains	the number of molecules of each type in the box
nunits	the number of interaction sites for each molecule
mol_type	an array that indicates the type of each molecule
total_clus	...

: Original Multiparticle/Cluster Translation paper: Orkoulas, Gerassimos, and Athanassios Z. Panagiotopoulos. Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations. J. Chem. Phys. 1994,101.2,1452-1459.

Author: Himanshu Goel

Definition at line 1013 of file mc_coordinates.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ check_for_overlap()

◆ get_center_of_mass()

◆ mc_coordinate_fold()

◆ generate_cbmc_swap_config()

◆ rotate_molecule()

◆ find_mc_test_molecule()

◆ create_discrete_array()

◆ cluster_search()