做动力学结束后产生的文件读取问题

fcode

你这种数据结构，用派生类型会比较方便。

以下代码，你的问题我都在注释里说明了

[Fortran] 纯文本查看 复制代码

Program Readdata
  Implicit None
  Character (Len=64) :: str ! //修改为64
  Type :: OneRec
    Real (Kind=8) :: time, totenergy, poten, kinet, inter, temp
    Real (Kind=8) :: pressure, density, dipole
  End Type OneRec
  Integer :: ierr, count, i
  Type (OneRec), Allocatable :: myrec(:)
  Open (10, File='mdstat.txt', Status='old')
  Open (11, File='mdstat.tem', Status='unknown')
  count = 0 !// 初值为 0
  Do
    Read (10, '(a16)', Iostat=ierr) str ! //修改为16
    If (ierr/=0) Exit
    If (str(1:16)==' Simulation Time') count = count + 1 ! //前面加个空格
  End Do
  Allocate (myrec(count))
  Rewind (10)
  i = 1
  Do
    Read (10, '(a64)', Iostat=ierr) str
    If (ierr/=0) Exit
    If (str(1:16)==' Simulation Time') Then
      Read (str(22:), *) myrec(i)%time
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%totenergy
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%poten
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%kinet
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%inter
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%temp
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%pressure
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%density
      Read (10, '(a64)', Iostat=ierr) str
      Read (str(22:), *) myrec(i)%dipole
      i = i + 1
    End If
  End Do
  Do i = 1, count
    Write (11, '(3x,9f14.4)') myrec(i)
  End Do
End Program Readdata