fortran - 在fortran中如何从fortran中的.dat文件中逐行读取所有字符串 - Thinbug (2024)

我有一个.dat文件，我试图逐行读取并打印它。有人可以帮忙了解如何在fortran中做到这一点吗？

提前致谢！

数据：

REMARK GENERATED BY TRJCONVTITLE UNNAMED t= 0.00000REMARK THIS IS A SIMULATION BOXCRYST1 26.178 26.178 26.178 90.00 90.00 90.00 P 1 1MODEL 1ATOM 1 S2 LJ2 1 17.000 15.030 11.630 1.00 0.00 ATOM 2 S2 LJ2 2 13.290 11.340 15.900 1.00 0.00 ATOM 3 S2 LJ2 3 17.030 23.070 14.750 1.00 0.00 ATOM 4 S2 LJ2 4 15.360 14.840 9.480 1.00 0.00 ATOM 5 S2 LJ2 5 15.780 4.560 9.580 1.00 0.00 ATOM 6 S2 LJ2 6 5.350 22.490 11.110 1.00 0.00 ATOM 7 S2 LJ2 7 19.940 3.910 10.840 1.00 0.00 ATOM 8 S2 LJ2 8 20.380 13.360 15.680 1.00 0.00 ATOM 9 S2 LJ2 9 18.340 4.200 7.720 1.00 0.00 ATOM 10 S2 LJ2 10 18.610 16.530 9.910 1.00 0.00 TERENDMDL

代çï¼š

program atom_testimplicit none character (LEN=75) ::inputdatafile,outputfile real,dimension(100) :: x, y integer :: i,n,nframescharacter (len=200),dimension(3000):: command print *,"Give the datafile name:" read *,inputdatafileoutputfile=inputdatafile(1:len(trim(inputdatafile))-4)//"_output.dat"!write(*,*)outputfileOpen(9, file=inputdatafile, status='old')call linesFile(inputdatafile,n)write(*,*)ndo i=1,n read(*,*),command(i) write (*,*)command(i)end doclose(9)end program atom_test!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! find the number of lines in a file!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!subroutine linesFile(fileIn,n)implicit none Character(len = 50) :: fileIninteger, intent(out) :: n! localsinteger :: iostatus, unit_readreal :: dummyunit_read = 9open(unit=unit_read, file=fileIn)n =0DO READ(unit_read, *, IOSTAT=iostatus) dummy IF (iostatus < 0) EXIT n = n + 1END DO ! WRITE(*, '(i8, a, a)') n, ' bins read from file: ', fileIn close(unit_read)end subroutine linesFile

鉴于明确的答案工作正常。由于我是Fortran的新手，我还有一个问题与此相关。我想从我的数据文件中的ATOM行中单独获取元ç´ä¾‹å¦‚：原子1 S2 LJ2 1 17.000 15.030 11.630 1.00 0.00

See Also
Configuring VShell for Windows to Verify the Integrity of Uploaded Files Using a File Upload Trigger and Powershell ScriptM/EEG preprocessing - SPM DocumentationPracticum week 3 - Algemene introductie in het gebruik van SPSS SPSS (Statistical Package for the - Studeersnel25.6.11.1 NDB Cluster Disk Data Objects

from here i want to store 1,s2,LJ2,1,17.000,15.030 each in different parameters. In that case I am using this

/ *代çæ‡è®°ä¸ºæ­£ç¡®

 ncount=0 do i = 1, n IF (command(i)(1:4).eq.'ATOM') THEN ncount=ncount+1 read(read_unit,*) p, p2, p3,p4,xatom(ncount) write(*,*),p endifend do

但它没有用。ä½èƒ½å¦ç»™æˆ‘一个关于如何从以ATOM开头的那些方面单独阅读的建议？提前谢谢！

2 个答案:

答案 0 :(得分：2)

我立即注意到了一些事情：

  1. 行read(*, *) command(i)读取æ‡å‡†è¾“入的第一个元ç´ï¼Œè€Œä¸æ˜¯æ–‡ä»¶ã€‚我想ä½æƒ³è¦read(9, *)。
  2. 实际上，您可能想要read(9, '(A)')，å›ä¸ºæ‚¨æƒ³è¦è¯»å–整行，而不是直到第一个元ç´åˆ†éš”符（即空æ¼æˆ–逗号）。

  3. 在子程序中，在同一单元下再次打开文件。那是......危险，如果没有错。最好只读取文件，然后使用rewind命令将读取位置移回文件的开头。

    program atom_test implicit none integer :: ios integer, parameter :: read_unit = 99 character(len=200), allocatable :: command(:) character(len=200) :: line integer :: n, i open(unit=read_unit, file='data.dat', iostat=ios) if ( ios /= 0 ) stop "Error opening file data.dat" n = 0 do read(read_unit, '(A)', iostat=ios) line if (ios /= 0) exit n = n + 1 end do print*, "File contains ", n, "commands" allocate(command(n)) rewind(read_unit) do i = 1, n read(read_unit, '(A)') command(i) end do close(read_unit) do i = 1, n print*, command(i) end doend program atom_test

  4. 如果您在开始时已经投入了3000行，那么没有理由再读两遍：

    program atom_test implicit none integer :: ios integer, parameter :: read_unit = 99 character(len=200) :: command(3000) integer :: n, i open(unit=read_unit, file='data.dat', iostat=ios) if ( ios /= 0 ) stop "Error opening file data.dat" n = 0 do read(read_unit, '(A)', iostat=ios) command(n+1) if (ios /= 0) exit n = n + 1 end do print*, "File contains ", n, "commands" close(read_unit) do i = 1, n print*, command(i) end doend program atom_test

  5. 在您的子程序中读取文件中的行数，您尝试从第一个单词通常不是数字的文件中读取REAL。这可能导致IOSTAT非零，即使您尚未到达文件末尾。请务必阅读character变量。

    6. 醇>
See Also
3.1. Building a scenario and loading data — pyramses 0.0.22 3

答案 1 :(得分：1)

这篇文ç«æä¾›äº†OP评论的答案：

ÂÂ

我想将元ç´ä¸Žæ•°æ®æ–‡ä»¶ä¸­çš„ATOM行分开获取

假设input.txt看起来像：

ATOM 1 S2 LJ2 1 17.000 15.030 11.630 1.00 0.00 ATOM 2 S2 LJ2 2 13.290 11.340 15.900 1.00 0.00 ATOM 3 S2 LJ2 3 17.030 23.070 14.750 1.00 0.00 ATOM 4 S2 LJ2 4 15.360 14.840 9.480 1.00 0.00 ATOM 5 S2 LJ2 5 15.780 4.560 9.580 1.00 0.00 ATOM 6 S2 LJ2 6 5.350 22.490 11.110 1.00 0.00 ATOM 7 S2 LJ2 7 19.940 3.910 10.840 1.00 0.00 ATOM 8 S2 LJ2 8 20.380 13.360 15.680 1.00 0.00 ATOM 9 S2 LJ2 9 18.340 4.200 7.720 1.00 0.00 ATOM 10 S2 LJ2 10 18.610 16.530 9.910 1.00 0.00

ä½å¯ä»¥

  1. 将列读入字符串
  2. 从字符串中读取实数
  3. 输出结果
    4. 醇>
     program fort integer n, i parameter (n=10) real r1(n), r2(n), r3(n), r4(n), r5(n), r6(n), r7(n) character(len=255) format, s1(n), s2(n), s3(n), s4(n), s5(n), & s6(n), s7(n), s8(n), s9(n), s10(n) i=1 open(unit=99, file='input.txt') 2 read(99,3,end=1) s1(i), s2(i), s3(i), s4(i), s5(i), & s6(i), s7(i), s8(i), s9(i), s10(i) i=i+1 goto 2 3 format(a6,2a4,a5,a4,3a8,a6,a4) 4 format(a6,f4.1,2x,2a4,f4.1,5f8.3) 1 close(99) read(s2,*) r1 read(s5,*) r2 read(s6,*) r3 read(s7,*) r4 read(s8,*) r5 read(s9,*) r6 read(s10,*) r7 do i=1,n write(*,4) s1(i), r1(i), s3(i), s4(i), r2(i), & r3(i), r4(i), r5(i), r6(i), r7(i) enddo end

    输出：

    ATOM 1.0 S2 LJ2 1.0 17.000 15.030 11.630 1.000 0.000ATOM 2.0 S2 LJ2 2.0 13.290 11.340 15.900 1.000 0.000ATOM 3.0 S2 LJ2 3.0 17.030 23.070 14.750 1.000 0.000ATOM 4.0 S2 LJ2 4.0 15.360 14.840 9.480 1.000 0.000ATOM 5.0 S2 LJ2 5.0 15.780 4.560 9.580 1.000 0.000ATOM 6.0 S2 LJ2 6.0 5.350 22.490 11.110 1.000 0.000ATOM 7.0 S2 LJ2 7.0 19.940 3.910 10.840 1.000 0.000ATOM 8.0 S2 LJ2 8.0 20.380 13.360 15.680 1.000 0.000ATOM 9.0 S2 LJ2 9.0 18.340 4.200 7.720 1.000 0.000ATOM 10.0 S2 LJ2 10.0 18.610 16.530 9.910 1.000 0.000

    更好的方法是

    1. 将列读入变量（字符串，整数或实数）
    2. 输出结果
      3. 醇>
       program fort integer n, i parameter (n=10) integer i1(n), i2(n) real r1(n), r2(n), r3(n), r4(n), r5(n) character(len=255) format, s1(n), s2(n), s3(n), s4(n), s5(n), & s6(n), s7(n), s8(n), s9(n), s10(n) i=1 open(unit=99, file='input.txt') 2 read(99,3,end=1) s1(i), i1(i), s3(i), s4(i), i2(i), & r1(i), r2(i), r3(i), r4(i), r5(i) i=i+1 goto 2 3 format(a6,i4,a4,a5,i4,3f8.3,2f6.2) 4 format(a6,i4,2x,2a4,i4,5f8.3) 1 close(99) do i=1,n write(*,4) s1(i), i1(i), s3(i), s4(i), i2(i), & r1(i), r2(i), r3(i), r4(i), r5(i) enddo end
fortran - 在fortran中如何从fortran中的.dat文件中逐行读取所有字符串 - Thinbug (2024)
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