Fortran Coder
标题: 固定格式(.for)怎么调用自由格式(.f90)的子程序 [打印本页]
作者: ahafigure 时间: 2020-10-14 16:01
标题: 固定格式(.for)怎么调用自由格式(.f90)的子程序
各位，我现在遇到一个问题，我的主程序是for格式的(不是我写的),但是现在需要增加一个功能，我是用自由格式的f90写的：
[Fortran] 纯文本查看 复制代码
subroutine read_force_field()
use flexible
implicit none
integer*4, parameter :: ff_torsion = 10000, max_atom_type = 100, max_ligand = 500
integer :: num_link(max_ligand), link(max_ligand, 10)
integer :: i, j, k, ios, nflag, multiplicity, num, num_atom, num_bond, id2
integer :: id(4), tot_multiplicity( ff_torsion, ff_torsion ), atom_id(max_ligand)
integer :: ligand_id(max_ligand)
real*8 :: force_constant, phase, periodicity
real*8 :: x0, y0, z0
real*8 :: tot_force_constant(ff_torsion, ff_torsion), tot_phase(ff_torsion, ff_torsion )
real*8 :: tot_periodicity(ff_torsion, ff_torsion)
real*8 :: coordinate(3, max_ligand), charge(max_ligand)
character*100 :: line, file_force_field, flig
character*10 :: atom_type(max_ligand), atom(4), typ, sybyl_type
logical :: qqr
然后报错内容就是：
kreadff.f90(11): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ( * ) , . % + - [ : . ** / // .LT. < .LE. <= .EQ. == .NE. ...
integer :: id(4), tot_multiplicity( ff_torsion, ff_torsion ), atom_id(max_ligand)
-------------------------------------------------------------------------------------------------^
kreadff.f90(41): error #6404: This name does not have a type, and must have an explicit type. [TOT_PHASE]
tot_phase = -1.0
----------^
kreadff.f90(106): error #6410: This name has not been declared as an array or a function. [TOT_PHASE]
tot_phase(i, j) = phase
------------------^
kreadff.f90(126): error #6404: This name does not have a type, and must have an explicit type. [NUM_ATOM]
num_atom = 0
----------^
kreadff.f90(127): error #6404: This name does not have a type, and must have an explicit type. [NUM_BOND]
num_bond = 0
----------^
kreadff.f90(190): error #6404: This name does not have a type, and must have an explicit type. [ATOM_ID]
atom_id = 0
----------^
kreadff.f90(194): error #6404: This name does not have a type, and must have an explicit type. [SYBYL_TYPE]
sybyl_type = atom_type(i)
--------------^
kreadff.f90(194): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [ATOM_TYPE]
sybyl_type = atom_type(i)
---------------------------^
kreadff.f90(207): error #6404: This name does not have a type, and must have an explicit type. [ID2]
id2 = 1
------------------------------^
kreadff.f90(217): error #6410: This name has not been declared as an array or a function. [ATOM_ID]
atom_id(i) = id2
----------------------^
kreadff.f90(224): error #6410: This name has not been declared as an array or a function. [ATOM_ID]
atom_id(i) = 5
------------------^
kreadff.f90(7): error #6279: A specification expression object must be a dummy argument, a COMMON block object, or an object accessible through host or use association [MAX_LIGAND]
integer :: num_link(max_ligand), link(max_ligand, 10)
------------------------------------^
kreadff.f90(11): error #6279: A specification expression object must be a dummy argument, a COMMON block object, or an object accessible through host or use association [FF_TORSI]
integer :: id(4), tot_multiplicity( ff_torsion, ff_torsion ), atom_id(max_ligand)
----------------------------------------------------------------^
kreadff.f90(7): error #6404: This name does not have a type, and must have an explicit type. [MAX_LIGAND]
integer :: num_link(max_ligand), link(max_ligand, 10)
------------------------------------^
kreadff.f90(11): error #6404: This name does not have a type, and must have an explicit type. [FF_TORSI]
integer :: id(4), tot_multiplicity( ff_torsion, ff_torsion ), atom_id(max_ligand)
----------------------------------------------------------------^
compilation aborted for CovaDock.for (code 1)
有没有大神教教怎么办，谢谢各位了！
作者: ahafigure 时间: 2020-10-14 16:34
[Fortran] 纯文本查看 复制代码
subroutine read_force_field()
use flexible
implicit none
integer*4, parameter :: ff_torsion = 10000, max_atom_type = 100, max_ligand = 500
integer :: num_link(max_ligand), link(max_ligand, 10)
integer :: i, j, k, ios, nflag, multiplicity, num, num_atom, num_bond, id2
integer :: id(4), tot_multiplicity( ff_torsion, ff_torsion ), atom_id(max_ligand)
integer :: ligand_id(max_ligand)
real*8 :: force_constant, phase, periodicity
real*8 :: x0, y0, z0
real*8 :: tot_force_constant(ff_torsion, ff_torsion), tot_phase(ff_torsion, ff_torsion )
real*8 :: tot_periodicity(ff_torsion, ff_torsion)
real*8 :: coordinate(3, max_ligand), charge(max_ligand)
character*100 :: line, file_force_field, flig
character*10 :: atom_type(max_ligand), atom(4), typ, sybyl_type
logical :: qqr
作者: li913 时间: 2020-10-14 17:09
模块flexible有问题
作者: fcode 时间: 2020-10-14 17:32
报错先看第一个错误提示，后面的先不管。
作者: ahafigure 时间: 2020-10-14 18:20
[Fortran] 纯文本查看 复制代码
41 module flexible
42
43 parameter(max_flex=50000,ntrace_max = 1000,ncycle_max=50)
44
45 integer ncycle,ntors,noh,nzma_atom
46
47 integer,allocatable :: cycle_atom(:,:),label(:)
48 integer,allocatable :: path(:),torsion(:)
49 real,allocatable :: coor_zm(:,:),coor_car(:,:)
50 real,allocatable :: temp_car(:,:)
51 real,allocatable :: loh(:,:),init_zm(:,:),dis_lig(:,:)
52 integer trace(ntrace_max),cycle_size(ncycle_max)
53 integer temp_cycle(ntrace_max)
54
55
56
57 end module flexible
作者: ahafigure 时间: 2020-10-14 18:21
[Fortran] 纯文本查看 复制代码
11 allocate( cycle_atom(ncycle_max,nlig) )
12 allocate( torsion(nlig*nlig) )
13 allocate( loh(nlig,3) )
14 allocate( path(nlig) )
15 allocate( label(nlig) )
16
33 allocate( coor_zm(max_flex, ntors) )
34 allocate( coor_car(max_flex, nlig) )
35 allocate( init_zm(nlig, 8) )
36 allocate( temp_car(nlig, 3) )
37 allocate( dis_lig(nlig, nlig) )
作者: ahafigure 时间: 2020-10-14 18:22
flexible应该没问题，因为不添加这个子程序，我在其他的主程序里面跑是一点问题都没有的
作者: ahafigure 时间: 2020-10-14 18:24
那这个第一个错误：
kreadff.f90(11): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ( * ) , . % + - [ : . ** / // .LT. < .LE. <= .EQ. == .NE. ...
integer :: id(4), tot_multiplicity( ff_torsion, ff_torsion ), atom_id(max_ligand)
是什么意思呢
作者: ahafigure 时间: 2020-10-14 19:09
谢谢大家了，我打算把自由格式重写成固定格式了。
作者: 青衣巷 时间: 2020-10-14 22:21
固定格式应该用 *.for 或 *.f 作为扩展名，自由格式应该用 *.f90 作为扩展名。
同一个源代码文件，只能是一种格式。
固定格式和自由格式混合使用，应该使用多个源代码文件。而不能混写在一个源代码文件中（也不能自由格式include固定格式，或固定格式include自由格式）
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