mc_types Module Reference

holds all the structure types needed for Monte Carlo, except the mc_environment_type More...

Data Types
type	mc_simpar_type
type	mc_ekin_type
type	mc_input_file_type
type	mc_molecule_info_type
type	mc_simulation_parameters_p_type
type	mc_averages_type
type	mc_averages_p_type
type	mc_moves_type
type	accattempt
type	mc_moves_p_type

Functions/Subroutines
subroutine, public	get_mc_input_file (mc_input_file, run_type_row, run_type_column, coord_row_start, coord_row_end, cell_row, cell_column, force_eval_row_start, force_eval_row_end, global_row_start, global_row_end, mol_set_nmol_row, mol_set_nmol_column, in_use, text, atom_names_empty, nunits_empty, coordinates_empty, motion_row_end, motion_row_start)
	accesses the private elements of the mc_input_file_type
subroutine, public	get_mc_par (mc_par, nstep, nvirial, iuptrans, iupcltrans, iupvolume, nmoves, nswapmoves, rm, cl, diff, nstart, source, group, lbias, ionode, lrestart, lstop, rmvolume, rmcltrans, rmbond, rmangle, rmrot, rmtrans, temperature, pressure, rclus, beta, pmswap, pmvolume, pmtraion, pmtrans, pmcltrans, ensemble, program, restart_file_name, molecules_file, moves_file, coords_file, energy_file, displacement_file, cell_file, dat_file, data_file, box2_file, fft_lib, iprint, rcut, ldiscrete, discrete_step, pmavbmc, pbias, avbmc_atom, avbmc_rmin, avbmc_rmax, rmdihedral, input_file, mc_molecule_info, pmswap_mol, pmavbmc_mol, pmtrans_mol, pmrot_mol, pmtraion_mol, mc_input_file, mc_bias_file, pmvol_box, pmclus_box, virial_temps, exp_min_val, exp_max_val, min_val, max_val, eta, pmhmc, pmhmc_box, lhmc, rand2skip)
	...
subroutine, public	get_mc_molecule_info (mc_molecule_info, nmol_types, nchain_total, nboxes, names, conf_prob, nchains, nunits, mol_type, nunits_tot, in_box, atom_names, mass)
	...
subroutine, public	set_mc_par (mc_par, rm, cl, diff, nstart, rmvolume, rmcltrans, rmbond, rmangle, rmdihedral, rmrot, rmtrans, program, nmoves, nswapmoves, lstop, temperature, pressure, rclus, iuptrans, iupcltrans, iupvolume, pmswap, pmvolume, pmtraion, pmtrans, pmcltrans, beta, rcut, iprint, lbias, nstep, lrestart, ldiscrete, discrete_step, pmavbmc, mc_molecule_info, pmavbmc_mol, pmtrans_mol, pmrot_mol, pmtraion_mol, pmswap_mol, avbmc_rmin, avbmc_rmax, avbmc_atom, pbias, ensemble, pmvol_box, pmclus_box, eta, mc_input_file, mc_bias_file, exp_max_val, exp_min_val, min_val, max_val, pmhmc, pmhmc_box, lhmc, ionode, source, group, rand2skip)
	changes the private elements of the mc_parameters_type
subroutine, public	mc_sim_par_create (mc_par, nmol_types)
	creates (allocates) the mc_simulation_parameters type
subroutine, public	mc_sim_par_destroy (mc_par)
	destroys (deallocates) the mc_simulation_parameters type
subroutine, public	mc_input_file_create (mc_input_file, input_file_name, mc_molecule_info, empty_coords, lhmc)
	creates (allocates) the mc_input_file_type
subroutine, public	mc_input_file_destroy (mc_input_file)
	destroys (deallocates) things in the mc_input_file_type
subroutine, public	read_mc_section (mc_par, para_env, globenv, input_file_name, input_file, force_env_section)
	reads in the Monte Carlo simulation parameters from an input file
subroutine, public	find_mc_rcut (mc_par, force_env, lterminate)
	finds the largest interaction cutoff value in a classical simulation so we know the smallest size we can make the box in a volume move
subroutine, public	mc_determine_molecule_info (force_env, mc_molecule_info, box_number, coordinates_empty)
	figures out the number of total molecules, the number of atoms in each molecule, an array with the molecule types, etc...a lot of information that we need. I did this because I use multiple force_env (simulation boxes) for MC, and they don't know about each other.
subroutine, public	mc_molecule_info_destroy (mc_molecule_info)
	deallocates all the arrays in the mc_molecule_info_type
subroutine, public	mc_input_parameters_check (mc_par)
	...

Detailed Description

holds all the structure types needed for Monte Carlo, except the mc_environment_type

History

none

Author

MJM

Function/Subroutine Documentation

get_mc_input_file()

subroutine, public mc_types::get_mc_input_file	(	type(mc_input_file_type), pointer	mc_input_file,
		integer, intent(out), optional	run_type_row,
		integer, intent(out), optional	run_type_column,
		integer, intent(out), optional	coord_row_start,
		integer, intent(out), optional	coord_row_end,
		integer, intent(out), optional	cell_row,
		integer, intent(out), optional	cell_column,
		integer, intent(out), optional	force_eval_row_start,
		integer, intent(out), optional	force_eval_row_end,
		integer, intent(out), optional	global_row_start,
		integer, intent(out), optional	global_row_end,
		integer, dimension(:), optional, pointer	mol_set_nmol_row,
		integer, dimension(:), optional, pointer	mol_set_nmol_column,
		integer, intent(out), optional	in_use,
		character(len=default_string_length), dimension(:), optional, pointer	text,
		character(len=default_string_length), dimension(:), optional, pointer	atom_names_empty,
		integer, intent(out), optional	nunits_empty,
		real(dp), dimension(:, :), optional, pointer	coordinates_empty,
		integer, intent(out), optional	motion_row_end,
		integer, intent(out), optional	motion_row_start )

accesses the private elements of the mc_input_file_type

Parameters

mc_input_file

the input file you want data for

Suitable for parallel.

Parameters

run_type_row	...
run_type_column	...
coord_row_start	...
coord_row_end	...
cell_row	...
cell_column	...
force_eval_row_start	...
force_eval_row_end	...
global_row_start	...
global_row_end	...
mol_set_nmol_row	...
mol_set_nmol_column	...
in_use	...
text	...
atom_names_empty	...
nunits_empty	...
coordinates_empty	...
motion_row_end	...
motion_row_start	...

Author

MJM

Definition at line 274 of file mc_types.F.

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get_mc_par()

subroutine, public mc_types::get_mc_par	(	type(mc_simpar_type), pointer	mc_par,
		integer, intent(out), optional	nstep,
		integer, intent(out), optional	nvirial,
		integer, intent(out), optional	iuptrans,
		integer, intent(out), optional	iupcltrans,
		integer, intent(out), optional	iupvolume,
		integer, intent(out), optional	nmoves,
		integer, intent(out), optional	nswapmoves,
		integer, intent(out), optional	rm,
		integer, intent(out), optional	cl,
		integer, intent(out), optional	diff,
		integer, intent(out), optional	nstart,
		integer, intent(out), optional	source,
		type(mp_comm_type), intent(out), optional	group,
		logical, intent(out), optional	lbias,
		logical, intent(out), optional	ionode,
		logical, intent(out), optional	lrestart,
		logical, intent(out), optional	lstop,
		real(kind=dp), intent(out), optional	rmvolume,
		real(kind=dp), intent(out), optional	rmcltrans,
		real(kind=dp), dimension(:), optional, pointer	rmbond,
		real(kind=dp), dimension(:), optional, pointer	rmangle,
		real(kind=dp), dimension(:), optional, pointer	rmrot,
		real(kind=dp), dimension(:), optional, pointer	rmtrans,
		real(kind=dp), intent(out), optional	temperature,
		real(kind=dp), intent(out), optional	pressure,
		real(kind=dp), intent(out), optional	rclus,
		real(kind=dp), intent(out), optional	beta,
		real(kind=dp), intent(out), optional	pmswap,
		real(kind=dp), intent(out), optional	pmvolume,
		real(kind=dp), intent(out), optional	pmtraion,
		real(kind=dp), intent(out), optional	pmtrans,
		real(kind=dp), intent(out), optional	pmcltrans,
		character(len=*), intent(out), optional	ensemble,
		character(len=*), intent(out), optional	program,
		character(len=*), intent(out), optional	restart_file_name,
		character(len=*), intent(out), optional	molecules_file,
		character(len=*), intent(out), optional	moves_file,
		character(len=*), intent(out), optional	coords_file,
		character(len=*), intent(out), optional	energy_file,
		character(len=*), intent(out), optional	displacement_file,
		character(len=*), intent(out), optional	cell_file,
		character(len=*), intent(out), optional	dat_file,
		character(len=*), intent(out), optional	data_file,
		character(len=*), intent(out), optional	box2_file,
		character(len=*), intent(out), optional	fft_lib,
		integer, intent(out), optional	iprint,
		real(kind=dp), intent(out), optional	rcut,
		logical, intent(out), optional	ldiscrete,
		real(kind=dp), intent(out), optional	discrete_step,
		real(kind=dp), intent(out), optional	pmavbmc,
		real(kind=dp), dimension(:), optional, pointer	pbias,
		integer, dimension(:), optional, pointer	avbmc_atom,
		real(kind=dp), dimension(:), optional, pointer	avbmc_rmin,
		real(kind=dp), dimension(:), optional, pointer	avbmc_rmax,
		real(kind=dp), dimension(:), optional, pointer	rmdihedral,
		type(section_vals_type), optional, pointer	input_file,
		type(mc_molecule_info_type), optional, pointer	mc_molecule_info,
		real(dp), dimension(:), optional, pointer	pmswap_mol,
		real(kind=dp), dimension(:), optional, pointer	pmavbmc_mol,
		real(kind=dp), dimension(:), optional, pointer	pmtrans_mol,
		real(kind=dp), dimension(:), optional, pointer	pmrot_mol,
		real(kind=dp), dimension(:), optional, pointer	pmtraion_mol,
		type(mc_input_file_type), optional, pointer	mc_input_file,
		type(mc_input_file_type), optional, pointer	mc_bias_file,
		real(kind=dp), intent(out), optional	pmvol_box,
		real(kind=dp), intent(out), optional	pmclus_box,
		real(kind=dp), dimension(:), optional, pointer	virial_temps,
		real(kind=dp), intent(out), optional	exp_min_val,
		real(kind=dp), intent(out), optional	exp_max_val,
		real(kind=dp), intent(out), optional	min_val,
		real(kind=dp), intent(out), optional	max_val,
		real(kind=dp), dimension(:), optional, pointer	eta,
		real(kind=dp), intent(out), optional	pmhmc,
		real(kind=dp), intent(out), optional	pmhmc_box,
		logical, intent(out), optional	lhmc,
		integer, intent(out), optional	rand2skip )

...

Parameters

mc_par	...
nstep	...
nvirial	...
iuptrans	...
iupcltrans	...
iupvolume	...
nmoves	...
nswapmoves	...
rm	...
cl	...
diff	...
nstart	...
source	...
group	...
lbias	...
ionode	...
lrestart	...
lstop	...
rmvolume	...
rmcltrans	...
rmbond	...
rmangle	...
rmrot	...
rmtrans	...
temperature	...
pressure	...
rclus	...
BETA	...
pmswap	...
pmvolume	...
pmtraion	...
pmtrans	...
pmcltrans	...
ensemble	...
PROGRAM	...
restart_file_name	...
molecules_file	...
moves_file	...
coords_file	...
energy_file	...
displacement_file	...
cell_file	...
dat_file	...
data_file	...
box2_file	...
fft_lib	...
iprint	...
rcut	...
ldiscrete	...
discrete_step	...
pmavbmc	...
pbias	...
avbmc_atom	...
avbmc_rmin	...
avbmc_rmax	...
rmdihedral	...
input_file	...
mc_molecule_info	...
pmswap_mol	...
pmavbmc_mol	...
pmtrans_mol	...
pmrot_mol	...
pmtraion_mol	...
mc_input_file	...
mc_bias_file	...
pmvol_box	...
pmclus_box	...
virial_temps	...
exp_min_val	...
exp_max_val	...
min_val	...
max_val	...
eta	...
pmhmc	...
pmhmc_box	...
lhmc	...
rand2skip	...
mc_par	accesses the private elements of the mc_parameters_type
mc_par	the structure mc parameters you want

Suitable for parallel.

Author

MJM

Definition at line 394 of file mc_types.F.

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get_mc_molecule_info()

subroutine, public mc_types::get_mc_molecule_info	(	type(mc_molecule_info_type), pointer	mc_molecule_info,
		integer, intent(out), optional	nmol_types,
		integer, intent(out), optional	nchain_total,
		integer, intent(out), optional	nboxes,
		character(len=default_string_length), dimension(:), optional, pointer	names,
		real(dp), dimension(:, :), optional, pointer	conf_prob,
		integer, dimension(:, :), optional, pointer	nchains,
		integer, dimension(:), optional, pointer	nunits,
		integer, dimension(:), optional, pointer	mol_type,
		integer, dimension(:), optional, pointer	nunits_tot,
		integer, dimension(:), optional, pointer	in_box,
		character(len=default_string_length), dimension(:, :), optional, pointer	atom_names,
		real(dp), dimension(:, :), optional, pointer	mass )

...

Parameters

mc_molecule_info	...
nmol_types	...
nchain_total	...
nboxes	...
names	...
conf_prob	...
nchains	...
nunits	...
mol_type	...
nunits_tot	...
in_box	...
atom_names	...
mass	...
mc_molecule_info	accesses the private elements of the mc_molecule_info_type
mc_molecule_info	the structure you want the parameters for

Suitable for parallel.

Author

MJM

Definition at line 551 of file mc_types.F.

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set_mc_par()

subroutine, public mc_types::set_mc_par	(	type(mc_simpar_type), pointer	mc_par,
		integer, intent(in), optional	rm,
		integer, intent(in), optional	cl,
		integer, intent(in), optional	diff,
		integer, intent(in), optional	nstart,
		real(kind=dp), intent(in), optional	rmvolume,
		real(kind=dp), intent(in), optional	rmcltrans,
		real(kind=dp), dimension(:), optional, pointer	rmbond,
		real(kind=dp), dimension(:), optional, pointer	rmangle,
		real(kind=dp), dimension(:), optional, pointer	rmdihedral,
		real(kind=dp), dimension(:), optional, pointer	rmrot,
		real(kind=dp), dimension(:), optional, pointer	rmtrans,
		character(len=*), intent(in), optional	program,
		integer, intent(in), optional	nmoves,
		integer, intent(in), optional	nswapmoves,
		logical, intent(in), optional	lstop,
		real(kind=dp), intent(in), optional	temperature,
		real(kind=dp), intent(in), optional	pressure,
		real(kind=dp), intent(in), optional	rclus,
		integer, intent(in), optional	iuptrans,
		integer, intent(in), optional	iupcltrans,
		integer, intent(in), optional	iupvolume,
		real(kind=dp), intent(in), optional	pmswap,
		real(kind=dp), intent(in), optional	pmvolume,
		real(kind=dp), intent(in), optional	pmtraion,
		real(kind=dp), intent(in), optional	pmtrans,
		real(kind=dp), intent(in), optional	pmcltrans,
		real(kind=dp), intent(in), optional	beta,
		real(kind=dp), intent(in), optional	rcut,
		integer, intent(in), optional	iprint,
		logical, intent(in), optional	lbias,
		integer, intent(in), optional	nstep,
		logical, intent(in), optional	lrestart,
		logical, intent(in), optional	ldiscrete,
		real(kind=dp), intent(in), optional	discrete_step,
		real(kind=dp), intent(in), optional	pmavbmc,
		type(mc_molecule_info_type), optional, pointer	mc_molecule_info,
		real(dp), dimension(:), optional, pointer	pmavbmc_mol,
		real(dp), dimension(:), optional, pointer	pmtrans_mol,
		real(dp), dimension(:), optional, pointer	pmrot_mol,
		real(dp), dimension(:), optional, pointer	pmtraion_mol,
		real(dp), dimension(:), optional, pointer	pmswap_mol,
		real(dp), dimension(:), optional, pointer	avbmc_rmin,
		real(dp), dimension(:), optional, pointer	avbmc_rmax,
		integer, dimension(:), optional, pointer	avbmc_atom,
		real(dp), dimension(:), optional, pointer	pbias,
		character(len=*), intent(in), optional	ensemble,
		real(kind=dp), intent(in), optional	pmvol_box,
		real(kind=dp), intent(in), optional	pmclus_box,
		real(kind=dp), dimension(:), optional, pointer	eta,
		type(mc_input_file_type), optional, pointer	mc_input_file,
		type(mc_input_file_type), optional, pointer	mc_bias_file,
		real(kind=dp), intent(in), optional	exp_max_val,
		real(kind=dp), intent(in), optional	exp_min_val,
		real(kind=dp), intent(in), optional	min_val,
		real(kind=dp), intent(in), optional	max_val,
		real(kind=dp), intent(in), optional	pmhmc,
		real(kind=dp), intent(in), optional	pmhmc_box,
		logical, intent(in), optional	lhmc,
		logical, intent(in), optional	ionode,
		integer, intent(in), optional	source,
		class(mp_comm_type), intent(in), optional	group,
		integer, intent(in), optional	rand2skip )

changes the private elements of the mc_parameters_type

Parameters

mc_par	the structure mc parameters you want
rm	...
cl	...
diff	...
nstart	...
rmvolume	...
rmcltrans	...
rmbond	...
rmangle	...
rmdihedral	...
rmrot	...
rmtrans	...
PROGRAM	...
nmoves	...
nswapmoves	...
lstop	...
temperature	...
pressure	...
rclus	...
iuptrans	...
iupcltrans	...
iupvolume	...
pmswap	...
pmvolume	...
pmtraion	...
pmtrans	...
pmcltrans	...
BETA	...
rcut	...
iprint	...
lbias	...
nstep	...
lrestart	...
ldiscrete	...
discrete_step	...
pmavbmc	...
mc_molecule_info	...
pmavbmc_mol	...
pmtrans_mol	...
pmrot_mol	...
pmtraion_mol	...
pmswap_mol	...
avbmc_rmin	...
avbmc_rmax	...
avbmc_atom	...
pbias	...
ensemble	...
pmvol_box	...
pmclus_box	...
eta	...
mc_input_file	...
mc_bias_file	...
exp_max_val	...
exp_min_val	...
min_val	...
max_val	...
pmhmc	...
pmhmc_box	...
lhmc	...
ionode	...
source	...
group	...
rand2skip	... Suitable for parallel.

Author

MJM

Definition at line 658 of file mc_types.F.

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mc_sim_par_create()

subroutine, public mc_types::mc_sim_par_create	(	type(mc_simpar_type), pointer	mc_par,
		integer, intent(in)	nmol_types )

creates (allocates) the mc_simulation_parameters type

Parameters

mc_par	the structure that will be created (allocated)
nmol_types	the number of molecule types in the system

Author

MJM

Definition at line 850 of file mc_types.F.

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mc_sim_par_destroy()

subroutine, public mc_types::mc_sim_par_destroy

(

type(mc_simpar_type), pointer

mc_par

)

destroys (deallocates) the mc_simulation_parameters type

Parameters

mc_par

the structure that will be destroyed

Author

MJM

Definition at line 887 of file mc_types.F.

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mc_input_file_create()

subroutine, public mc_types::mc_input_file_create	(	type(mc_input_file_type), pointer	mc_input_file,
		character(len=*), intent(in)	input_file_name,
		type(mc_molecule_info_type), pointer	mc_molecule_info,
		real(dp), dimension(:, :)	empty_coords,
		logical, intent(in)	lhmc )

creates (allocates) the mc_input_file_type

Parameters

mc_input_file	the structure that will be created (allocated)
input_file_name	the name of the file to read
mc_molecule_info	...
empty_coords	...
lhmc	...

Author

MJM

Definition at line 930 of file mc_types.F.

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mc_input_file_destroy()

subroutine, public mc_types::mc_input_file_destroy

(

type(mc_input_file_type), pointer

mc_input_file

)

destroys (deallocates) things in the mc_input_file_type

Parameters

mc_input_file

the structure that will be released (deallocated)

Author

MJM

Definition at line 1123 of file mc_types.F.

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read_mc_section()

subroutine, public mc_types::read_mc_section	(	type(mc_simpar_type), pointer	mc_par,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		character(len=*), intent(in)	input_file_name,
		type(section_vals_type), pointer	input_file,
		type(section_vals_type), pointer	force_env_section )

reads in the Monte Carlo simulation parameters from an input file

Parameters

mc_par	the structure that will store the parameters
para_env	...
globenv	the global environment for the simulation
input_file_name	the name of the input_file
input_file	the structure that contains all the keywords in the input file
force_env_section	used to grab the type of force_env

Author

MJM

Definition at line 1208 of file mc_types.F.

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find_mc_rcut()

subroutine, public mc_types::find_mc_rcut	(	type(mc_simpar_type), intent(inout)	mc_par,
		type(force_env_type), pointer	force_env,
		logical, intent(out)	lterminate )

finds the largest interaction cutoff value in a classical simulation so we know the smallest size we can make the box in a volume move

Parameters

mc_par	the structure that will store the parameters
force_env	the force environment that we'll grab the rcut parameter out of
lterminate	set to .TRUE. if one of the sides of the box is less than twice the cutoff

Suitable for parallel.

Author

MJM

Definition at line 1727 of file mc_types.F.

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mc_determine_molecule_info()

subroutine, public mc_types::mc_determine_molecule_info	(	type(force_env_p_type), dimension(:), pointer	force_env,
		type(mc_molecule_info_type), pointer	mc_molecule_info,
		integer, intent(in), optional	box_number,
		real(dp), dimension(:, :), optional, pointer	coordinates_empty )

figures out the number of total molecules, the number of atoms in each molecule, an array with the molecule types, etc...a lot of information that we need. I did this because I use multiple force_env (simulation boxes) for MC, and they don't know about each other.

Parameters

force_env	the pointer containing all the force environments in the simulation
mc_molecule_info	the structure that will hold all the information for the molecule types

Suitable for parallel.

Parameters

box_number	...
coordinates_empty	...

Author

MJM

Definition at line 1786 of file mc_types.F.

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mc_molecule_info_destroy()

subroutine, public mc_types::mc_molecule_info_destroy

(

type(mc_molecule_info_type), pointer

mc_molecule_info

)

deallocates all the arrays in the mc_molecule_info_type

Parameters

mc_molecule_info

the structure we wish to deallocate

Suitable for parallel.

Author

MJM

Definition at line 2002 of file mc_types.F.

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mc_input_parameters_check()

subroutine, public mc_types::mc_input_parameters_check

(

type(mc_simpar_type), pointer

mc_par

)

...

Parameters

mc_par	...
mc_par	accesses the private elements of the mc_molecule_info_type
mc_molecule_info	the structure you want the parameters for
nmol_types	the number of molecule types in the simulation

Suitable for parallel.

Author

MJM

Definition at line 2025 of file mc_types.F.

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