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247 lines (154 loc) · 5.04 KB
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program comp
use types
use variables
use funcproc
integer :: N_sample, n_rand, locate, n_Ka, n_kc
double precision, dimension(10000000) :: Ka_true, Ka_proj, kc, kc2
call startup(outer, bin, p_grid, coord, ind, ind2, rmsd, map, ind3, &
l_coarse, begin, end, skip, lipid, rough, slices, inside, range, &
n_grid, bin_out, fr_in, fr_end, n_skip, n_lipid, get, div, 's_comp ', version)
back = .false.
signal2 = 'miss'
signal = 'miss'
ac_time = 0
n = 1
temp = 300 ! DEFAULT
do i=1, 20
call getarg(i, get(i))
end do
do i=1, 20
if (get(i)=='-true')then
signal = get(i+1)
end if
if (get(i)=='-proj') then
signal2 = get(i+1)
end if
if (get(i)=='-size')then
read(get(i+1), *, iostat=ierr) size
end if
if (get(i)=='-temp') then
read(get(i+1), *, iostat=ierr) temp
end if
if (get(i)=='-ac')then
read(get(i+1), *, iostat=ierr) ac_time
end if
end do
!==============================================================
if (signal=='miss')then
write(*, *)
write(*, *)'True area input file is missing'
write(*, *)
stop
end if
if (ac_time==0)then
write(*, *)
write(*, *)'You must provide the autocorr. time [in frames]'
write(*, *)
stop
end if
call abre_trj(1, signal)
if (signal2=='miss')then
write(*, *)
write(*, *)'Projected area input file is missing'
write(*, *)
stop
end if
call abre_trj(3, signal2)
!=============================================================
call abre('Ka ', 2, 'xvg', back)
write(2, '(a7, a5)') "#SuAVE ", version
write(2, '(a14)') '#Command Line:'
write(2, '(a9)', advance='no') '#s_stat '
write(2, *) (trim(get(i))," ", i=1, 20)
write(2, *) '@ title "Area Compressibility"'
write(2, *) '@ xaxis label "Moving Block Bootstrap Sample"'
write(2, *) '@ yaxis label "K\sA\N [N/m]"'
call abre('kc ', 4, 'xvg', back)
write(4, '(a7, a5)') "#SuAVE ", version
write(4, '(a14)') '#Command Line:'
write(4, '(a9)', advance='no') '#s_comp '
write(4, *) (trim(get(i))," ", i=1, 20)
write(4, *) '@ title "Bending Modulus"'
write(4, *) '@ xaxis label "Moving Block Bootstrap Sample"'
write(4, *) '@ yaxis label "kc [J]"'
!=============================================================
do i=1, 10000000
func(i) = 0
func2(i) = 0
end do
do i=1, 1000
hist(i) = 0
end do
!===================================
n_index = 1
do while (ierr>=0)
read(1, *, iostat=ierr) aux, aux_true
read(3, *, iostat=ierr) aux, aux_proj
if (ierr == 0)then
func(n_index) = aux_true
func2(n_index) = aux_proj
n_index = n_index + 1
end if
end do
n_index = n_index - 1
if(n_index>10000000) then
write(*, *)
write(*, *) ' Too many points'
write(*, *)
stop
end if
call system_clock(start, clock_rate, clock_max)
!===================================
! calculando parametro de compressibilidade
! e modulo de elasticidade
j = 0
maxf = -100000
minf = 100000
n_Ka = 0
n_kc = 0
do i=size, n_index
n_Ka = n_Ka + 1
call calc_running_aver(aver, aver2, desv2, func, size, i)
Ka_true(n_Ka) = aver*kb*temp/(desv2*1.0e-18) ! valor em N/m
call calc_running_aver(aver, aver2, desv2, func2, size, i)
Ka_proj(n_Ka) = aver*kb*temp/(desv2*1.0e-18) ! valor em N/m
A0 = aver*1E-18 ! corrigindo para m2
aux = 1/Ka_true(n_Ka) - 1/Ka_proj(n_Ka)
!guardando os valores para avaliar o filtro e remoção de outliers
if ((aux<0).and.(aux>-10000)) then
n_kc = n_kc + 1
kc(n_kc) = sqrt(-(A0*kb*temp)/(32*pi*pi*pi*aux)) ! valor em J
maxf = max(maxf, kc(n_kc))
minf = min(minf, kc(n_kc))
end if
end do
!criando histograma ===========================
!aqui já temos o perfil de kc, e agora vamos extrair
!informações estatísticas para termos o IQR como
!filtro de outliers ===========================
del = (maxf - minf)/100
do i=1, n_kc
bini = nint((kc(i)-minf)/del) + 100
hist(bini) = hist(bini) + 1/(n_kc*del)
end do
!Calculando o IQR
call calc_stat_IQR(n_kc, hist, del, minf, quart1, quart3)
IQR = quart3 - quart1
k = 0
do i=1, n_kc
if ((kc(i) > quart1 - 1.5*IQR).and.(kc(i) < quart3 + 1.5*IQR)) then
k = k + 1
kc2(k) = kc(i)
end if
end do
n_kc = k ! atualizando o número de pontos em kc
call mbb(Ka_true, n_Ka, ac_time, int(1000*start/clock_rate), 2)
call mbb(kc2, n_kc, ac_time, int(1000*start/clock_rate), 4)
!==================================
call system_clock(finish, clock_rate, clock_max)
close(1)
close(2)
close(3)
close(4)
call ending(back, finish, start, clock_rate) ! Finaliza programa e mostra tempo de processamento
end program comp