我已经写下了Fortran代码来计算距离然后进行排序，但是调用可执行命令时存在一些问题。
这是代码
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
输入文件为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
输出文件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
所以，我想对r(i,j)进行排序，使我的j保持相同。但是调用行在fortran代码中不起作用。
即将到来的错误
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)
请让我知道如何在Fortran代码中执行shell命令。
答案 0 :(得分：1)
我知道您要尝试的是为i的每个可能值（以下称为irow）对r（i，j）的四个值进行排序。如果是这样，并且如果您需要一个fortran答案（而不是Linux答案），那么以下方法应该有效。排序是计算机科学中的核心问题，并且有很多算法。我之所以选择冒泡排序，是因为它很容易理解，并且记录得很好，例如https://en.wikipedia.org/wiki/Bubble_sort。绝对不是很快。请注意，排序的结果首先具有最小值，顺序是递增的。
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
输出为：
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