stats_m Module

  1. stats_m.f90
  2. stats_m

Computes and writes properties calculated during simulation.


Uses

  • module~~stats_m~~UsesGraph module~stats_m stats_m module~strings_m strings_m module~stats_m->module~strings_m module~simbox_m simbox_m module~stats_m->module~simbox_m module~constants_m constants_m module~stats_m->module~constants_m module~atmcfg_m atmcfg_m module~stats_m->module~atmcfg_m module~control_m control_m module~stats_m->module~control_m module~strings_m->module~constants_m module~simbox_m->module~constants_m module~random_m random_m module~simbox_m->module~random_m iso_fortran_env iso_fortran_env module~constants_m->iso_fortran_env module~atmcfg_m->module~constants_m module~control_m->module~strings_m module~control_m->module~constants_m module~random_m->module~constants_m mkl_vsl_type mkl_vsl_type module~random_m->mkl_vsl_type mkl_vsl mkl_vsl module~random_m->mkl_vsl

Used by

  • module~~stats_m~~UsedByGraph module~stats_m stats_m module~bd_solver_m bd_solver_m module~bd_solver_m->module~stats_m module~interaction_m interaction_m module~bd_solver_m->module~interaction_m module~setup_m setup_m module~setup_m->module~stats_m module~setup_m->module~bd_solver_m module~setup_m->module~interaction_m module~interaction_m->module~stats_m program~main main program~main->module~setup_m

Contents

Variables

Subroutines


Variables

TypeVisibility AttributesNameInitial
character(len=:), private, allocatable:: fn_stats
integer, private :: fu_stats
integer, private :: bnsiz
integer, private :: bnsiz_stress
integer, private :: bnpop
integer, private :: bnpop_stress
real(kind=rp), public :: bndlen
real(kind=rp), public :: bndlen_min
real(kind=rp), public :: bndlen_max
real(kind=rp), public :: energy_bond
real(kind=rp), private :: energy_bond_accu
real(kind=rp), public :: energy_angle
real(kind=rp), private :: energy_angle_accu
real(kind=rp), public :: energy_dihedral
real(kind=rp), private :: energy_dihedral_accu
real(kind=rp), public :: energy_vdw
real(kind=rp), private :: energy_vdw_accu
real(kind=rp), public :: energy_tether
real(kind=rp), private :: energy_tether_accu
real(kind=rp), public :: energy_external
real(kind=rp), private :: energy_external_accu
real(kind=rp), public :: energy_tot
real(kind=rp), private :: energy_tot_accu
real(kind=rp), public, dimension(3,3):: stress
real(kind=rp), private, dimension(3,3):: stress_accu
real(kind=rp), private :: rgsq
real(kind=rp), private :: rgsq_accu
real(kind=rp), private :: reedsq
real(kind=rp), private :: reedsq_accu
real(kind=rp), private, dimension(3):: span
real(kind=rp), private, dimension(3):: span_accu
real(kind=rp), private :: rgsq_bbone
real(kind=rp), private :: rgsq_bbone_accu
real(kind=rp), private :: rgsq_sc
real(kind=rp), private :: rgsq_sc_accu
real(kind=rp), private :: reedsq_sc
real(kind=rp), private :: reedsq_sc_accu
real(kind=rp), private, dimension(3):: span_bbone
real(kind=rp), private, dimension(3):: span_bbone_accu
real(kind=rp), private, dimension(3):: reev
real(kind=rp), private, dimension(:,:), allocatable:: molbuf
logical, private :: lvdw

Subroutines

public subroutine stats_init(cpar, simbox, atc, job_tag)

Set up for stats collection

Arguments

Type IntentOptional AttributesName
type(ctrlpar_t), intent(in) :: cpar
type(smbx_t), intent(in) :: simbox
type(atmcfg_t), intent(in) :: atc
character(len=*), intent(in) :: job_tag

public subroutine stats_finish()

Clean up for stats collection.

Arguments

None

private subroutine zero_out()

Arguments

None

private subroutine write_hdr(simbox, atc)

Writes header of the file fn_stats.

Arguments

Type IntentOptional AttributesName
type(smbx_t), intent(in) :: simbox
type(atmcfg_t), intent(in) :: atc

public subroutine stats_write(nts, simbox, atc)

Writes statistics to fn_stats.

Arguments

Type IntentOptional AttributesName
integer(kind=ip_long), intent(in) :: nts
type(smbx_t), intent(in) :: simbox
type(atmcfg_t), intent(in) :: atc

public subroutine stats_accumulate(simbox, atc)

Accumulates statistics.

Arguments

Type IntentOptional AttributesName
type(smbx_t), intent(in) :: simbox
type(atmcfg_t), intent(in) :: atc

private subroutine compute_ic1(simbox, atc)

Computes statistics for possibly multiple chains in a periodic domain.

Arguments

Type IntentOptional AttributesName
type(smbx_t), intent(in) :: simbox
type(atmcfg_t), intent(in) :: atc

private subroutine compute_ic0(atc)

Computes statistics for a single chain in unbounded domain.

Arguments

Type IntentOptional AttributesName
type(atmcfg_t), intent(in) :: atc