Updating files for I/O formats

parent 80a2532b
Pipeline #7361 failed with stages
in 6 minutes and 45 seconds
......@@ -198,9 +198,10 @@ SubModule (CFML_Atoms) Init_Allocating_Atoms
allocate (A%active(n),stat=ier)
if(ier /= 0) then
Err_CFML%Ierr=1
write(unit=Err_CFML%Msg,fmt="(a,i6,a)") "Error allocating atom List for N =",N," atoms"
if (ier /= 0) then
Err_CFML%Ierr=1
write(unit=Err_CFML%Msg,fmt="(a,i6,a)") "Error allocating atom List for N =",N," atoms"
return
end if
A%active=.true.
......
......@@ -215,7 +215,7 @@ Module CFML_IOForm
class(Cell_G_Type), optional, intent(in) :: Cell
End Subroutine Write_CFL_Atoms
Module Subroutine Write_CFL_File(Lun,Cell, SpG, Atm, Title)
Module Subroutine Write_CFL_File(Lun,Cell, SpG, Atm, Title)
integer, intent(in) :: lun
class(Cell_G_Type), intent(in) :: Cell
class(SpG_Type) , intent(in) :: SpG
......@@ -223,93 +223,87 @@ Module CFML_IOForm
character(len=*), optional, intent(in) :: Title
End Subroutine Write_CFL_File
Module Subroutine Read_CIF_Atom(lines,n_ini,n_end, AtmList)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
type (AtList_type), intent(out) :: AtmList
End Subroutine Read_CIF_Atom
Module Subroutine Read_CIF_Cell(lines, n_ini, n_end, Cell)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
class(Cell_Type), intent(out) :: Cell
Module Subroutine Read_CIF_Atoms(cif, AtmList, i_ini, i_end)
type(File_Type), intent(in) :: cif
type(atList_type), intent(out) :: AtmList
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Atoms
Module Subroutine Read_CIF_Cell(cif, Cell, i_Ini, i_End)
type(File_Type), intent(in) :: cif
class(Cell_Type), intent(out) :: Cell
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Cell
Module Subroutine Read_CIF_ChemName(lines,N_ini,N_End,ChemName)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
character(len=*), intent(out) :: ChemName
Module Subroutine Read_CIF_ChemName(cif, ChemName, i_ini,i_end)
type(File_Type), intent(in) :: cif
character(len=*), intent(out) :: ChemName
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_Cif_ChemName
Module Subroutine Read_CIF_Z(lines, n_ini, n_end, Z)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
real(kind=cp), intent(out) :: Z
Module Subroutine Read_CIF_Z(cif,Z, i_ini, i_end)
type(File_Type), intent(in) :: cif
real(kind=cp), intent(out) :: Z
integer, optional, intent(in) :: i_ini,i_end
End Subroutine Read_CIF_Z
Module Subroutine Read_CIF_Wave(lines, n_ini, n_end, Wave)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
real(kind=cp), intent(out) :: Wave
Module Subroutine Read_CIF_Wave(cif, Wave,i_ini,i_end)
type(File_Type), intent(in) :: cif
real(kind=cp), intent(out) :: Wave
integer, optional, intent(in) :: i_ini,i_end
End Subroutine Read_CIF_Wave
Module Subroutine Read_CIF_Cont(lines,N_Ini,N_End,N_Elem_Type,Elem_Type,N_Elem)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
integer, intent(out) :: n_elem_type
character(len=*), dimension(:), intent(out) :: elem_type
real(kind=cp), dimension(:),optional,intent(out) :: n_elem
Module Subroutine Read_CIF_Cont(cif,N_Elem_Type,Elem_Type,N_Elem,i_ini,i_end)
type(File_Type), intent(in) :: cif
integer, intent(out) :: n_elem_type
character(len=*), dimension(:), intent(out) :: elem_type
real(kind=cp), dimension(:),optional, intent(out) :: n_elem
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Cont
Module Subroutine Read_CIF_Pressure(lines,N_ini,N_End, P, SigP)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
real(kind=cp), intent(out) :: p
real(kind=cp), intent(out) :: sigp
Module Subroutine Read_CIF_IT(cif,IT,i_ini, i_end)
type(File_Type), intent(in) :: cif
integer, intent(out) :: IT
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_IT
Module Subroutine Read_CIF_Pressure(cif, P, SigP, i_ini, i_end)
type(File_Type), intent(in) :: cif
real(kind=cp), intent(out) :: p
real(kind=cp), intent(out) :: sigp
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Pressure
Module Subroutine Read_CIF_Title(lines,N_Ini,N_End,Title)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
character(len=*), intent(out) :: title
Module Subroutine Read_CIF_Title(cif,Title,i_Ini,i_End)
type(File_Type), intent(in) :: cif
character(len=*), intent(out) :: title
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Title
Module Subroutine Read_CIF_Temp(lines,N_Ini,N_End,T,SigT)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
real(kind=cp), intent(out) :: T
real(kind=cp), intent(out) :: sigT
Module Subroutine Read_CIF_Temp(cif,T,SigT,i_ini, i_end)
type(File_Type), intent(in) :: cif
real(kind=cp), intent(out) :: T
real(kind=cp), intent(out) :: SigT
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Temp
Module Subroutine Read_CIF_Hall(lines, N_Ini, N_End, Hall)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
character(len=*), intent(out) :: Hall
Module Subroutine Read_CIF_Hall(cif, Hall, i_Ini, i_End)
type(File_Type), intent(in) :: cif
character(len=*), intent(out) :: Hall
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Hall
Module Subroutine Read_CIF_HM(lines, N_Ini, N_End, Spgr_Hm)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
character(len=*), intent(out) :: spgr_hm
Module Subroutine Read_CIF_HM(cif, Spgr_Hm, i_ini, i_end)
type(File_Type), intent(in) :: cif
character(len=*), intent(out) :: spgr_hm
integer, optional, intent(in) :: i_ini,i_end
End Subroutine Read_CIF_HM
Module Subroutine Read_CIF_Symm(lines,N_Ini,N_End, N_Oper, Oper_Symm)
character(len=*), dimension(:), intent(in) :: lines
integer, intent(in out) :: n_ini
integer, intent(in) :: n_end
integer, intent(out) :: n_oper
character(len=*), dimension(:), intent(out) :: oper_symm
Module Subroutine Read_CIF_Symm(cif, N_Oper, Oper_Symm,i_ini,i_end)
type(File_Type), intent(in) :: cif
integer, intent(out) :: n_oper
character(len=*), dimension(:), intent(out) :: oper_symm
integer, optional, intent(in) :: i_ini, i_end
End Subroutine Read_CIF_Symm
Module Subroutine Write_CIF_Powder_Profile(filename,Pat,r_facts)
......@@ -393,6 +387,14 @@ Module CFML_IOForm
Type(Job_Info_type), optional, intent(out) :: Job_Info
End Subroutine Read_XTal_CFL
Module Subroutine Read_XTal_CIF(cif, Cell, Spg, AtmList, Nphase)
type(File_Type), intent(in) :: cif
class(Cell_Type), intent(out) :: Cell
class(SpG_Type), intent(out) :: SpG
Type(AtList_Type), intent(out) :: Atmlist
Integer, optional, intent(in) :: Nphase ! Select the Phase to read
End Subroutine Read_XTal_CIF
Module Subroutine Read_XTal_SHX(shx, Cell, SpG, Atm)
type(File_Type), intent(in) :: shx
class (Cell_G_Type), intent(out) :: Cell
......@@ -454,6 +456,7 @@ Module CFML_IOForm
case ('CFL')
call Read_XTal_CFL(f, Cell, SpG, Atm)
case ('CIF')
call Read_XTal_CIF(f, Cell, SpG, Atm)
case ('INS','RES')
call Read_XTal_SHX(f, Cell, SpG, Atm)
case ('PCR')
......
......@@ -791,7 +791,6 @@ SubModule (CFML_IOForm) IO_CFL
!> Init
call clear_error()
if (cfl%nlines <=0) then
err_CFML%Ierr=1
err_CFML%Msg="Read_XTal_CFL: No lines in the file!"
......
This diff is collapsed.
......@@ -2,7 +2,7 @@
rem ****
rem ****---- Compilation for IO_FILES Program ----****
rem ****
(set _DEBUG=N)
(set _DEBUG=Y)
rem ****
rem **** COMP=ifort|gfortran
(set _COMP=ifort)
......@@ -33,7 +33,7 @@ rem
rem > Compilation
if [%_COMP%]==[ifort] (
ifort /c io_files.f90 /nologo %OPT1% /I%CRYSFML%\ifort\LibC08
ifort /exe:io_files *.obj %CRYSFML%\ifort\LibC08\crysfml.lib /link /stack:150000000
ifort /exe:io_files *.obj %CRYSFML%\ifort\LibC08\crysfml.lib /link /stack:250000000
)
rem
if [%_COMP%]==[gfortran] (
......
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