做动力学结束后产生的文件读取问题 - Fortran Coder

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    program readdata

    implicit none

    character(len=15)::str

    real*8,allocatable::time(:),kinet(:),inter(:),temp(:),dipole(:), &

    totenergy(:),poten(:),k(:),pressure(:),rd(:),density(:)

    integer::ierr,count,i,j

    open(10,file='mdstat.txt',status='old')

    open(11,file='mdstat.tem',status='unknown')

    count=1

    do

        read(10,"(a15)",iostat=ierr) str

        if(ierr/=0) exit

        if (str=='Simulation Time') then

            count=count+1

        end if

    end do

    allocate(time(count))

    allocate(kinet(count))

    allocate(inter(count))

    allocate(temp(count))

    allocate(dipole(count))

    allocate(totenergy(count))

    allocate(poten(count))

    allocate(pressure(count))

    allocate(density(count))

    allocate(k(count))

    allocate(rd(count))

    rewind(10)



    do i=1,count

        do j=1,3

            read(10,*)

        end do

        read(10,200) time(i)

        read(10,200) totenergy(i)

        read(10,200) poten(i)

        read(10,200) kinet(i)

        read(10,200) inter(i)

        read(10,200) temp(i)

        read(10,200) pressure(i)

        read(10,200) density(i)

        read(10,200) dipole(i)

        !        if(dipole(i).gt.32.0)then

        !        dipole(i)=dipole(i)-4.0

        !        endif

        !        if(dipole(i).lt.16.0)then

        !        dipole(i)=dipole(i)+4.0

        !        endif

    end do

200 format(22x,f14.4)

    do i=1,count

        write(11,"(3x,9f14.4)") time(i),totenergy(i),poten(i),kinet(i),&

        inter(i), temp(i),pressure(i),density(i),dipole(i)

    end do

    end program readdata

[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