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beads_expansion.f90
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subroutine beads_expansion
use input_parameter
use calc_histogram1D
use utility
implicit none
integer :: i, j, k
select case(jobtype)
case(51)
call beads_all
case(52)
call beads_multi
!case(53)
! call beads_bin
!case(54)
! call beads_projection
end select
contains
subroutine beads_multi
real(8) :: beads_ave(3,Natom,TNstep), beads_dev(Natom,TNstep), rdif(3)
real(8) :: gyra_atom(TNstep), gyra_ave, gyra_dev, gyra_err
integer :: Ngyra
integer :: Uout
Ngyra = atom2 - atom1 + 1
beads_ave(:,:,:) = 0.0d0 ! beads_ave(3,i,k)
beads_dev(:,:) = 0.0d0
do j = 1, Nbeads
beads_ave(:,:,:) = beads_ave(:,:,:) + r(:,:,j,:)
end do
beads_ave(:,:,:) = beads_ave(:,:,:) / Nbeads
do i = 1, Natom
do k = 1, TNstep
do j = 1, Nbeads
rdif(:) = r(:,i,j,k)-beads_ave(:,i,k)
beads_dev(i,k) = beads_dev(i,k) + dot_product(rdif(:),rdif(:))
end do
end do
end do
beads_dev(:,:) = dsqrt( beads_dev(:,:) / Nbeads )
do k = 1, TNstep
gyra_atom(k) = sum(beads_dev(atom1:atom2,k)) / dble(Ngyra)
end do
gyra_ave = sum(gyra_atom(:))/dble(TNstep)
gyra_dev = 0.0d0
do k = 1, TNstep
gyra_dev = gyra_dev + (gyra_atom(k)-gyra_ave)**2
end do
gyra_dev = dsqrt( gyra_dev/dble(TNstep) )
gyra_err = gyra_dev / dsqrt(dble(TNstep))
open(newunit=Uout,file='gyra_step.out',status='replace')
write(Uout,'(" # Radius of gyration among atom",I0,"-atom",I0)') atom1, atom2
write(Uout,*) "# Average gyration ", gyra_ave
write(Uout,*) "# Standard deviation ", gyra_dev
write(Uout,*) "# Standard error ", gyra_err
do k = 1, TNstep
write(Uout,'(I7,F10.5)') k, gyra_atom(k)
end do
close(Uout)
print *, "Average gyration ", gyra_ave
end subroutine beads_multi
subroutine beads_all
integer :: Nbeads_back
character(len=19) :: out_expan
character(len=128) :: name_hist
real(8) :: beads_ave(3,Natom,TNstep), beads_dev(Natom,TNstep)
real(8) :: data_dev
stop 'Not Update'
write(out_expan, '("beads_expansion.out")')
beads_ave(:,:,:) = 0.0d0 ! beads_ave(3,i,k)
beads_dev(:,:) = 0.0d0
do j = 1, Nbeads
beads_ave(:,:,:) = beads_ave(:,:,:) + r(:,:,j,:)
end do
beads_ave(:,:,:) = beads_ave(:,:,:) / Nbeads
do i = 1, Natom
do k = 1, TNstep
do j = 1, Nbeads
beads_dev(i,k) = beads_dev(i,k) + dot_product( r(:,i,j,k)-beads_ave(:,i,k) , r(:,i,j,k)-beads_ave(:,i,k) )
end do
end do
end do
beads_dev(:,:) = dsqrt( beads_dev(:,:) / Nbeads )
deallocate(data_beads)
allocate(data_beads(1,TNstep))
open(25, file=out_expan, status='replace')
write(25,*) " # Number of Atom = ", Natom
write(25,*) " # Total Step = ", TNstep
write(25, '(" # Ave")', advance='no')
do i = 1, Natom
write(25,'(F12.6)', advance='no') sum(beads_dev(i,:))/TNstep
end do
write(25, '(/," # ")', advance='no')
do i = 1, Natom
write(25,'(a10,I2)',advance='no') trim(label(i)),i
end do
write(25,*) ""
do k = 1, TNstep
write(25,'(I6, 1000F12.6)') k, beads_dev(:,k)
end do
close(25)
! back up Nbeads_back
Nbeads_back = Nbeads
Nbeads = 1
do i = 1, Natom
data_beads(1,:) = beads_dev(i,:)
! data_max = maxval(data_beads)
! data_min = minval(data_beads)
! data_ave = sum(data_beads)/size(data_beads)
call calc_deviation(data_dev)
write(name_hist,'("hist_beads_",a,I0,".out")') trim(label(i)), i
!write(out_hist,'("hist_beads_",a,I0,".out")') trim(label(i)), i
call calc_1Dhist( 0.0d0,0.0d0)
end do
Nbeads = Nbeads_back
end subroutine beads_all
!subroutine beads_bin
! real(8) :: beads_ave1(3,TNstep), beads_dev1(TNstep)
! real(8) :: beads_temp(Nbeads,TNstep)
! integer :: atom1, Ounit, step
! atom1 = atom_num(1,1) ! atom_num(Iatom,Ifile)
! beads_ave1(:,:) = 0.0d0
! beads_dev1(:) = 0.0d0
! do j = 1, Nbeads
! beads_ave1(:,:) = beads_ave1(:,:) + r(:,atom1,j,:)
! end do
! beads_ave1(:,:) = beads_ave1(:,:) / Nbeads
! do k = 1, TNstep
! do j = 1, Nbeads
! beads_dev1(k) = beads_dev1(k) + dot_product( r(:,atom1,j,k)-beads_ave1(:,k) , r(:,atom1,j,k)-beads_ave1(:,k) )
! end do
! end do
! beads_dev1(:) = dsqrt( beads_dev1(:) / Nbeads )
! do step = 1, TNstep
! beads_temp(:,step) = beads_dev1(step)
! end do
! open(newunit=Ounit,file=FNameBinary1, form='unformatted', access='stream', status='replace')
! do step = 1, TNstep
! do j = 1, Nbeads
!! write(Ounit) beads_dev1(step)
! write(Ounit) beads_temp(j,step)
! end do
! end do
! close(Ounit)
!end subroutine beads_bin
end subroutine beads_expansion