mc_types Namespace Reference

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

Classes
struct	mc_simpar_type
struct	mc_ekin_type
struct	mc_input_file_type
struct	mc_molecule_info_type
struct	mc_simulation_parameters_p_type
struct	mc_averages_type
struct	mc_averages_p_type
struct	mc_moves_type
struct	accattempt
struct	mc_moves_p_type
Functions
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, 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, iupvolume, nmoves, nswapmoves, rm, cl, diff, nstart, source, group, lbias, ionode, lrestart, lstop, rmvolume, rmbond, rmangle, rmrot, rmtrans, temperature, pressure, BETA, pmswap, pmvolume, pmtraion, pmtrans, 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, 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, rmbond, rmangle, rmdihedral, rmrot, rmtrans, PROGRAM, nmoves, nswapmoves, lstop, temperature, pressure, iuptrans, iupvolume, pmswap, pmvolume, pmtraion, pmtrans, 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, 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)
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, error)
	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	mc_parse_text (text, nstart, nend, string_search, lend, row_number, column_number, start_row_number)
	a basic text parser used to find the row and column numbers of various strings in the input file, to store as indices for when we create a dat_file... returns 0 for the row if nothing is found
subroutine, public	read_mc_section (mc_par, para_env, globenv, input_file_name, input_file, force_env_section, error)
	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, error, 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)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'mc_types'

---

Detailed Description

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

History

none

Author:

MJM

---

Function Documentation

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 1664 of file mc_types.f90.

References fist_environment_types::fist_env_get(), fist_nonbond_env_types::fist_nonbond_env_get(), and force_env_types::force_env_get().

Referenced by mc_run::do_mon_car().

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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	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.

Author:

MJM

Definition at line 249 of file mc_types.f90.

Referenced by mc_misc::mc_make_dat_file_new().

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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	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 442 of file mc_types.f90.

Referenced by mc_moves::change_bond_angle(), mc_moves::change_bond_length(), mc_moves::change_dihedral(), mc_run::do_mon_car(), mc_misc::final_mc_write(), mc_coordinates::find_mc_test_molecule(), mc_moves::mc_avbmc_move(), mc_ensembles::mc_compute_virial(), mc_moves::mc_conformation_change(), mc_ge_moves::mc_ge_swap_move(), mc_ge_moves::mc_ge_volume_move(), mc_moves::mc_hmc_move(), mc_input_file_create(), mc_input_parameters_check(), mc_moves::mc_molecule_rotation(), mc_moves::mc_molecule_translation(), mc_move_control::mc_move_update(), mc_ge_moves::mc_Quickstep_move(), mc_ensembles::mc_run_ensemble(), mc_moves::mc_volume_move(), and mc_control::read_mc_restart().

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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	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,
		INTEGER,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),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	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,
		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),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	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 288 of file mc_types.f90.

Referenced by mc_run::do_mon_car(), mc_run::equilize_mc_sim_parameters(), mc_misc::final_mc_write(), tamc_run::HMCsampler(), tamc_run::langevinVEC(), mc_ge_moves::mc_ge_swap_move(), mc_ge_moves::mc_ge_volume_move(), tamc_run::mc_hmc_move(), mc_input_parameters_check(), and mc_ge_moves::mc_Quickstep_move().

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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,
		TYPE(cp_error_type),intent(inout)	error,
		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.

Author:

MJM

Definition at line 1724 of file mc_types.f90.

References cp_subsys_types::cp_subsys_get(), and force_env_types::force_env_get().

Referenced by mc_run::do_mon_car(), and mc_ge_moves::mc_ge_swap_move().

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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,
		TYPE(cp_error_type),intent(inout)	error
	)

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
nmol_types	the number of molecule types in the system

Author:

MJM

Definition at line 852 of file mc_types.f90.

References cp_files::close_file(), error, get_mc_molecule_info(), mc_parse_text(), and string_utilities::uppercase().

Referenced by mc_run::do_mon_car().

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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 1058 of file mc_types.f90.

Referenced by mc_run::do_mon_car().

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subroutine,public mc_types::mc_input_parameters_check

(

TYPE(mc_simpar_type),pointer

mc_par

)

Parameters:

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 2011 of file mc_types.f90.

References get_mc_molecule_info(), and get_mc_par().

Referenced by mc_run::do_mon_car().

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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 1976 of file mc_types.f90.

Referenced by mc_run::do_mon_car(), and mc_ge_moves::mc_ge_swap_move().

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subroutine mc_types::mc_parse_text	(	CHARACTER(LEN=*),dimension(:),intent(in)	text,
		INTEGER,intent(in)	nstart,
		INTEGER,intent(in)	nend,
		CHARACTER(LEN=*),intent(in)	string_search,
		LOGICAL,intent(in)	lend,
		INTEGER,intent(out)	row_number,
		INTEGER,intent(out)	column_number,
		INTEGER,intent(out),optional	start_row_number
	)		[private]

a basic text parser used to find the row and column numbers of various strings in the input file, to store as indices for when we create a dat_file... returns 0 for the row if nothing is found

Parameters:

text	the text to parse
nstart	the line to start searching from
nend	the line to end searching
string_search	the text we're looking for
lend	if .TRUE., find the &END that comes after string_search...assumes that the row is the first row with & in the same column as the search string
row_number	the row the string is first found on
column_number	the column number that the string first appears on

Author:

MJM

Definition at line 1099 of file mc_types.f90.

Referenced by mc_input_file_create().

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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 692 of file mc_types.f90.

Referenced by mc_run::do_mon_car().

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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 768 of file mc_types.f90.

Referenced by mc_run::do_mon_car().

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subroutine,public mc_types::read_mc_section	(	TYPE(mc_simpar_type),pointer	mc_par,
		TYPE(cp_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,
		TYPE(cp_error_type),intent(inout)	error
	)

reads in the Monte Carlo simulation parameters from an input file

Parameters:

mc_par	the structure that will store the parameters
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
error	the cp_error_type

Author:

MJM

Definition at line 1159 of file mc_types.f90.

References physcon::boltzmann, cp_units::cp_unit_to_cp2k(), input_constants::do_fist, error, mathconstants::pi, input_section_types::section_vals_get_subs_vals(), and timings::timeset().

Referenced by mc_run::do_mon_car().

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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),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,
		INTEGER,intent(in),optional	iuptrans,
		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	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),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,
		INTEGER,intent(in),optional	group,
		INTEGER,intent(in),optional	rand2skip
	)

Parameters:

mc_par	changes the private elements of the mc_parameters_type
mc_par	the structure mc parameters you want

Suitable for parallel.

Author:

MJM

Definition at line 490 of file mc_types.f90.

Referenced by mc_run::do_mon_car(), mc_run::equilize_mc_sim_parameters(), and mc_ge_moves::mc_ge_swap_move().

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Variable Documentation

CHARACTER(len=*),parameter,private mc_types::moduleN = 'mc_types'

Definition at line 238 of file mc_types.f90.