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check positions error
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@g7fernandes
g7fernandes committed Dec 12, 2019
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257 changes: 257 additions & 0 deletions lennard.f90
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Expand Up @@ -5292,7 +5292,252 @@ end subroutine clean_mesh

end module fisica

module check
contains

function check_positions(mesh,malha,propriedade,domx,domy,ids) result(found_problem)
use linkedlist
use mod1
use data
use mod0
use mpi

type(prop_grupo), allocatable,dimension(:),intent(in) :: propriedade
type(container), allocatable,dimension(:,:),intent(in) :: malha
integer, intent(in) :: mesh(:),domx(2),domy(2)
integer :: i,j,ct = 0, dox(2), doy(2) !,ptr, ptrn
real(dp) :: x1(2),x2(2), rs1, rs2, r
type(list_t), pointer :: node, next_node
type(data_ptr) :: ptr,ptrn
logical :: found_problem
integer ( kind = 4 ), intent(in) :: ids(8)

found_problem = .false.
dox = domx
doy = domy

if (sum(ids(1:4)) > -4) then
!caso paralelo
if (domx(1) > 1) dox(1) = domx(1) - 1
if (domy(1) > 1) doy(1) = domy(1) - 1
if (domx(2) < mesh(1)+2) dox(2) = domx(2) + 1
if (domy(2) < mesh(2)+2) doy(2) = domy(2) + 1
else
dox = domx
doy = domy
end if

do i = doy(1),doy(2) ! i é linha
do j = dox(1),dox(2)
node => list_next(malha(i,j)%list)

do while (associated(node))
ptr = transfer(list_get(node), ptr) !particula selecionada
ptr%p%flag = .true. ! indica ao comp_x que a partícula precisa ser calculada
x1 = ptr%p%x
sigma_a = propriedade(ptr%p%grupo)%sigma
rs1 = propriedade(ptr%p%grupo)%rs !raio sólido

next_node => list_next(node) ! próxima partícula da célula
node => list_next(node) ! a ser computado com a particula selecionada

do while (associated(node))
ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x

r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "A The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x
end if
node => list_next(node) ! próxima partícula da célula
end do

if (i /= mesh(2)+2) then ! se não for a última linha
if (j == mesh(1)+2) then ! se for a última coluna
node => list_next(malha(i+1,j)%list) !interagirá com a próxima linha apenas
do while (associated(node))

ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x

r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "B The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x

end if
node => list_next(node) ! próxima partícula da célula
end do

if (j /= 1) then !se não for a primeira coluna
node => list_next(malha(i+1,j-1)%list) !interagirá com a próxima linha apenas
do while (associated(node))
ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x
r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "C The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x
end if
node => list_next(node) ! próxima partícula da célula
end do
end if
else
node => list_next(malha(i,j+1)%list)
do while (associated(node))
ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x
r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "D The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x
end if
node => list_next(node) ! próxima partícula da célula
end do

node => list_next(malha(i+1,j)%list) !interagirá com a próxima linha
do while (associated(node))
ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x
r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "E The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x
end if
node => list_next(node) ! próxima partícula da célula
end do

node => list_next(malha(i+1,j+1)%list) !interagirá com a próxima linha e coluna
do while (associated(node))
ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x
r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "F The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x
end if
node => list_next(node) ! próxima partícula da célula
end do

if (j /= 1) then !se não for a primeira coluna
node => list_next(malha(i+1,j-1)%list) !interagirá com a próxima linha apenas
do while (associated(node))
ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x
r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "G The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x
end if
node => list_next(node) ! próxima partícula da célula
end do
end if
end if

else if (j /= mesh(1) + 2) then ! se for a última lina, só interage com a celua ao lado
node => list_next(malha(i,j+1)%list) !interagirá com a próxima linha e coluna
do while (associated(node))
ptrn = transfer(list_get(node), ptrn) !outra particula selecionada
sigma_b = propriedade(ptrn%p%grupo)%sigma
rs2 = propriedade(ptrn%p%grupo)%rs

x2 = ptrn%p%x
r = sqrt((x1(1)-x2(1))**2 + (x1(2)-x2(2))**2)
r = r - rs1 - rs2 !raio

if (r < 0.25*(sigma_a + sigma_b)) then
if (.not. found_problem) then
print*, "H The following particles may be too near to each other"
found_problem = .true.
end if

print*, "Particles ", ptr%p%n, "and", ptrn%p%n
print*, " at ", ptr%p%x, "and", ptrn%p%x
end if
node => list_next(node) ! próxima partícula da célula
end do
end if
node => next_node
end do
end do
end do


end function check_positions


end module
program main
use mod1
use linkedlist
Expand All @@ -5304,6 +5549,7 @@ program main
use fisica
use randnormal
use mpi
use check
use, intrinsic :: ieee_arithmetic, only: IEEE_Value, IEEE_QUIET_NAN
use, intrinsic :: iso_fortran_env, only: real32

Expand Down Expand Up @@ -5803,6 +6049,17 @@ program main
! read(*,*)
end if

print*, 'Checking positions of particles...'

do i = 0, np
if (id == i) then
if (check_positions(mesh,malha,propriedade,domx,domy,ids)) then
print*, "Bad positioning found. Continue anyway? Ctrl + c to cancel"
read(*,*)
end if
end if
call MPI_barrier(MPI_COMM_WORLD, ierr)
end do
if (id == 0) then
call system_clock(ic1,cpu_countrate)
start = real(ic1,kind(0.d0))/real(cpu_countrate,kind(0.d0))
Expand Down

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