I have wrote down Fortran code to calculate the distance and then sorting, but there is some problem in calling executable command.
Here is the code
program sort
implicit none
character CN*8,O*7
integer j,iconf,nconf
integer i,m
integer n,nmax,num
parameter (n=5)
double precision xbox,rq
parameter (nmax=3091,nconf=1)
double precision atom(nmax),id(nmax),ox(nmax),oy(nmax),oz(nmax)
double precision xij,yij,zij,rij,t
double precision r(n,n)
open(unit=1,status='unknown',file='a.gro')
do iconf= 1,nconf
read(1,*)
read(1,*)
do i=1,n
read(1,'(A8,A7,1i5,3f8.3)')CN,O,num,ox(i),oy(i),oz(i)
enddo
read(1,*)xbox
open(unit=3,file='dist.txt')
do i=1,n
do j=1,n
if(i .ne. j) then
xij=ox(i)-ox(j)
yij=oy(i)-oy(j)
zij=oz(i)-oz(j)
xij=xij - nint(xij/xbox)*xbox
yij=yij - nint(yij/xbox)*xbox
zij=zij - nint(zij/xbox)*xbox
r(i,j)=dsqrt(xij**2 + yij**2 + zij**2)
write(3,'(i3,2x,i3,4x,f17.15)') i,j, r(i,j)
call execute_command_line(sort -t, -k1 -g r(i,j))
write(*,*)
endif
enddo
enddo
enddo
END program
The input file is a.gro
Generated by trjconv : 360 water t= 1000.00000
216
1water OW1 1 0.764 0.617 0.582
2water OW1 2 0.865 1.469 1.696
3water OW1 3 0.423 1.400 1.324
4water OW1 4 0.381 1.464 0.392
5water OW1 5 1.279 0.872 0.131
1.87759 1.87759 1.87759
outfile file 3, dist.txt
1 2 1.148553302245917 1 3 1.131341681367747 1 4 0.948787647474397 1 5 0.730514202462895 2 1 1.148553302245917 2 3 0.581815262776768 2 4 0.750524142249935 2 5 0.790896648178509 3 1 1.131341681367747 3 2 0.581815262776768 3 4 0.935138492417032 3 5 1.216627908647504 4 1 0.948787647474397 4 2 0.750524142249935 4 3 0.935138492417032 4 5 1.106792211754311 5 1 0.730514202462895 5 2 0.790896648178509 5 3 1.216627908647504 5 4 1.106792211754311
so, I want to sort r(i,j), keeping i same j different.but call line is not working in fortran code.
error that is coming
tetra.f(48): error #6413: This global name is invalid in this context. [SORT]
call execute_command_line(sort -t, -k1 -g r(i,j))
----------------------------------^
tetra.f(48): error #6404: This name does not have a type, and must have an explicit type. [K1]
call execute_command_line(sort -t, -k1 -g r(i,j))
--------------------------------------------^
tetra.f(48): error #6404: This name does not have a type, and must have an explicit type. [GR]
call execute_command_line(sort -t, -k1 -g r(i,j))
------------------------------------------------^
tetra.f(48): error #6362: The data types of the argument(s) are invalid. [EXECUTE_COMMAND_LINE]
call execute_command_line(sort -t, -k1 -g r(i,j))
---------------------------------------^
tetra.f(48): error #6362: The data types of the argument(s) are invalid. [EXECUTE_COMMAND_LINE]
call execute_command_line(sort -t, -k1 -g r(i,j))
-----------------------------------------------^
compilation aborted for tetra.f (code 1)
Please let me know how can I execute shell command in Fortran code.
Advertisement
Answer
I understand that what you are trying to do is order the four values of r(i,j) for each possible value of i (which I call irow in the following). If that is the case, and if you need a fortran answer (rather than a Linux answer), then the following should work. Sorting is a central concern in computer science, and there are many algorithms. I chose bubble sort because it is fairly easy to understand, and very well documented eg https://en.wikipedia.org/wiki/Bubble_sort. It is definitely not very fast. Please note that the ordered results have the smallest value first, the order is ascending.
Module BSort
use, intrinsic :: iso_c_binding
contains
Subroutine f_Bubble_Sort(a,order)
implicit none
integer (c_int),intent(out) :: order(:)
integer (c_int) :: kx,ky,length,otemp
real (c_float),intent(in) :: a(:)
real (c_float),allocatable :: locala(:)
real (c_float) :: temp
logical(c_bool) :: swapped
length=size(a)
allocate(locala(length));order=(/(kx,kx=1,length)/);locala=a
do kx = length-1, 1, -1 !from top -> down
swapped = .false.
do ky = 1, kx
if (locala(ky) > locala(ky+1)) then
temp = locala(ky)
locala(ky) = locala(ky+1)
locala(ky+1) = temp
otemp=order(ky)
order(ky)=order(ky+1)
order(ky+1)=otemp
swapped = .true.
end if
end do
if (.not. swapped) exit
end do
End Subroutine f_Bubble_Sort
End Module BSort
Program Q52001740
use, intrinsic :: iso_c_binding
use BSort
implicit none
real(kind=c_float) :: r(5,4)
integer(c_int) :: out(4),irow,jcol,column(5,4),order(5,4)
open(unit=3,file='Q52001740.dist.txt')
! note no diagonal values in r
do irow=1,5
do jcol=1,4
read(3,'(5x,i3,4x,f17.15)') column(irow,jcol), r(irow,jcol)
end do
call f_Bubble_Sort(r(irow,:),out)
order(irow,:)=out
write(*,fmt='("irow= ",i2)')irow
write(*,fmt='(i2,4f8.5,4i3)')irow,r(irow,:),out
write(*,fmt='(a10,i2,4f8.5)')"sorted r:",irow,r(irow,out)
write(*,fmt='(a16,4i4)')"sorted columns:",column(irow,out)
end do
End Program Q52001740
The output is:
irow= 1 1 1.14855 1.13134 0.94879 0.73051 4 3 2 1 sorted r: 1 0.73051 0.94879 1.13134 1.14855 sorted columns: 5 4 3 2 irow= 2 2 1.14855 0.58182 0.75052 0.79090 2 3 4 1 sorted r: 2 0.58182 0.75052 0.79090 1.14855 sorted columns: 3 4 5 1 irow= 3 3 1.13134 0.58182 0.93514 1.21663 2 3 1 4 sorted r: 3 0.58182 0.93514 1.13134 1.21663 sorted columns: 2 4 1 5 irow= 4 4 0.94879 0.75052 0.93514 1.10679 2 3 1 4 sorted r: 4 0.75052 0.93514 0.94879 1.10679 sorted columns: 2 3 1 5 irow= 5 5 0.73051 0.79090 1.21663 1.10679 1 2 4 3 sorted r: 5 0.73051 0.79090 1.10679 1.21663 sorted columns: 1 2 4 3