./57_iovars/importxyz.F90

ABINIT/importxyz

ABINIT/importxyz [ Functions ]

NAME

 importxyz

FUNCTION

 Examine the input string, to see whether data from xyz
 file(s) has to be incorporated.
 For each such xyz file, translate the relevant
 information into intermediate input variables compatible
 with the usual ABINIT formatting, then append it
 to the input string.

 Copyright (C) 2002-2017 ABINIT group (MJV).
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  string_raw*(strln)=raw string of character from input file (with original case)
  strln=maximal number of character of string, as declared in the calling routine

OUTPUT

SIDE EFFECTS

  lenstr=actual number of character in string
  string_upper*(strln)=string of character
   the string (with upper case) from the input file, to which the xyz data are appended to it

PARENTS

      m_ab7_invars_f90,parsefile

CHILDREN

      append_xyz,incomprs,wrtout

SOURCE

 40 #if defined HAVE_CONFIG_H
 41 #include "config.h"
 42 #endif
 43 
 44 #include "abi_common.h"
 45 
 46 
 47 subroutine importxyz (lenstr,string_raw,string_upper,strln)
 48 
 49  use defs_basis
 50  use m_profiling_abi
 51  use m_errors
 52 
 53 !This section has been created automatically by the script Abilint (TD).
 54 !Do not modify the following lines by hand.
 55 #undef ABI_FUNC
 56 #define ABI_FUNC 'importxyz'
 57  use interfaces_14_hidewrite
 58  use interfaces_42_parser
 59  use interfaces_57_iovars, except_this_one => importxyz
 60 !End of the abilint section
 61 
 62  implicit none
 63 
 64 !Arguments ------------------------------------
 65 !scalars
 66  integer,intent(in) :: strln
 67  integer,intent(inout) :: lenstr
 68  character(len=*),intent(in) :: string_raw
 69  character(len=*),intent(inout) :: string_upper
 70 
 71 !Local variables-------------------------------
 72  character :: blank=' '
 73 !scalars
 74  integer :: dtset_len,ixyz,ii,index_already_done,index_xyz_fname
 75  integer :: index_xyz_fname_end,index_xyz_token,kk
 76  character(len=2) :: dtset_char
 77  character(len=500) :: message
 78  character(len=fnlen) :: xyz_fname
 79 
 80 !************************************************************************
 81 
 82  index_already_done=1
 83  ixyz=0
 84 
 85  do    ! Infinite do-loop, to identify the presence of the xyzFILE token
 86 
 87    index_xyz_token=index(string_upper(index_already_done:lenstr),"XYZFILE")
 88    if(index_xyz_token==0)exit
 89 
 90    ixyz=ixyz+1
 91    if(ixyz==1)then
 92      write(message,'(80a)')('=',ii=1,80)
 93      call wrtout(ab_out,message,'COLL')
 94    end if
 95 
 96 !  The xyzFILE token has been identified
 97    index_xyz_token=index_already_done+index_xyz_token-1
 98 
 99 !  Find the related dataset tag, and length
100    dtset_char=string_upper(index_xyz_token+7:index_xyz_token+8)
101    if(dtset_char(1:1)==blank)dtset_char(2:2)=blank
102    dtset_len=len_trim(dtset_char)
103 
104 !  Find the name of the xyz file
105    index_xyz_fname=index_xyz_token+8+dtset_len
106    index_xyz_fname_end=index(string_upper(index_xyz_fname:lenstr),blank)
107 
108    if(index_xyz_fname_end ==0 )then
109      write(message, '(5a,i4,2a)' )&
110 &     'Could not find the name of the xyz file.',ch10,&
111 &     'index_xyz_fname_end should be non-zero, while it is :',ch10,&
112 &     'index_xyz_fname_end=',index_xyz_fname_end,ch10,&
113 &     'Action: check the filename that was provided after the XYZFILE input variable keyword.'
114      MSG_ERROR(message)
115    end if
116 
117    index_xyz_fname_end=index_xyz_fname_end+index_xyz_fname-1
118 
119    index_already_done=index_xyz_fname_end
120 
121    xyz_fname=repeat(blank,fnlen)                  ! Initialize xyz_fname to a blank line
122    xyz_fname=string_raw(index_xyz_fname:index_xyz_fname_end-1)
123 
124    write(message, '(3a)') ch10,&
125 &   ' importxyz : Identified token XYZFILE, referring to file ',trim(xyz_fname)
126    call wrtout(std_out,message,'COLL')
127    call wrtout(ab_out,message,'COLL')
128 
129 !  Append the data from the xyz file to the string, and update the length of the string
130    call append_xyz(dtset_char,lenstr,string_upper,xyz_fname,strln)
131 
132 !  erase the file name from string_upper
133    string_upper(index_xyz_fname:index_xyz_fname_end-1) = blank
134 
135  end do
136 
137  if (index_already_done > 1) then 
138    xyz_fname=repeat(blank,fnlen) ! Initialize xyz_fname to a blank line
139    call append_xyz("-1",lenstr,string_upper,xyz_fname,strln)
140  end if
141 
142  if(ixyz/=0)then
143    call incomprs(string_upper,lenstr)
144 !  A blank is needed at the beginning of the string
145    do kk=lenstr,1,-1
146      string_upper(kk+1:kk+1)=string_upper(kk:kk)
147    end do
148    string_upper(1:1)=blank
149    lenstr=lenstr+1
150    write(message,'(a,80a,a)')ch10,('=',ii=1,80),ch10
151    call wrtout(ab_out,message,'COLL')
152  end if
153 
154 end subroutine importxyz

TABLE OF CONTENTS

ABINIT/importxyz [ Functions ]