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TITL cui_11_a.res in P-1
REM Old TITL CuI_11 in P-1 #2
REM SHELXT solution in P-1
REM R1 0.076, Rweak 0.013, Alpha 0.038, Orientation as input
REM Formula found by SHELXT: C10 N Cu I
CELL 0.71073 4.420057 9.997209 11.370005 87.9789 81.3637 80.1054
ZERR 2 0.000149 0.000333 0.000366 0.0027 0.0027 0.0028
LATT 1
SFAC C H Cu I N
UNIT 20 18 2 2 2
L.S. 30
PLAN 2
BOND $H
LIST 6
fmap 2
acta
MORE -1
CONF
WGHT 0.0241 0.7587
FVAR 0.69889
REM <olex2.extras>
REM <HklSrc "%.\\CuI_11.hkl">
REM </olex2.extras>
I1 4 -0.32606 0.64825 0.89440 11.00000 0.02910 0.02869 0.03481 =
0.00234 -0.00005 -0.00531
Cu1 3 -0.14358 0.39663 0.96477 11.00000 0.05467 0.03496 0.04439 =
-0.00641 0.00665 -0.00506
N1 5 0.01921 0.23895 0.84996 11.00000 0.03376 0.02906 0.02845 =
-0.00157 -0.00554 -0.00354
C9 1 0.24806 0.24451 0.75545 11.00000 0.03030 0.02881 0.02578 =
-0.00236 -0.00730 -0.00281
C4 1 0.39637 0.12671 0.68941 11.00000 0.03482 0.02784 0.03038 =
-0.00175 -0.00904 -0.00099
C1 1 -0.06555 0.11993 0.87806 11.00000 0.04067 0.03456 0.03073 =
0.00239 -0.00353 -0.00672
AFIX 43
H1 2 -0.22706 0.11602 0.94008 11.00000 -1.20000
AFIX 0
C5 1 0.62376 0.14127 0.59026 11.00000 0.03549 0.03271 0.03801 =
-0.00861 -0.00401 0.00451
AFIX 43
H5 2 0.71906 0.06470 0.54642 11.00000 -1.20000
AFIX 0
C8 1 0.34404 0.36938 0.72211 11.00000 0.03766 0.02730 0.03912 =
-0.00581 -0.00294 -0.00349
AFIX 43
H8 2 0.25513 0.44676 0.76592 11.00000 -1.20000
AFIX 0
C6 1 0.70836 0.26347 0.55661 11.00000 0.02750 0.04165 0.03537 =
-0.00114 -0.00527 -0.00242
C2 1 0.07599 -0.00085 0.81900 11.00000 0.05291 0.02443 0.04160 =
0.00089 -0.00902 -0.00601
AFIX 43
H2 2 0.01230 -0.08261 0.84359 11.00000 -1.20000
AFIX 0
C7 1 0.56619 0.37805 0.62616 11.00000 0.03736 0.03239 0.04089 =
0.00075 -0.00415 -0.00702
AFIX 43
H7 2 0.62574 0.46167 0.60595 11.00000 -1.20000
AFIX 0
C3 1 0.30521 0.00223 0.72625 11.00000 0.04479 0.02719 0.04132 =
-0.00462 -0.00879 -0.00136
AFIX 43
H3 2 0.40171 -0.07743 0.68716 11.00000 -1.20000
AFIX 0
C10 1 0.94014 0.28005 0.44827 11.00000 0.03805 0.05151 0.04839 =
-0.00204 0.00553 -0.00470
AFIX 137
H10a 2 1.04574 0.19228 0.42057 11.00000 -1.50000
H10b 2 1.08838 0.33211 0.46820 11.00000 -1.50000
H10c 2 0.83435 0.32635 0.38684 11.00000 -1.50000
AFIX 0
HKLF 4
END
!!----
!!----
!!----
!!----
Program Test_SHX_CIF_CFL
!---- Use Modules ----!
use CFML_Globaldeps
use CFML_Strings, only: File_type, u_case, Get_extension
use CFML_Metrics, only: Cell_G_Type, Write_Crystal_Cell
use CFML_gSpaceGroups, only: Spg_Type, Write_SpaceGroup_Info
use CFML_Atoms, only: AtList_Type, Write_Atom_List
use CFML_IOForm
!---- Local Variables ----!
implicit none
character(len=:), allocatable :: ext
character(len=512) :: fname,cmdline
integer :: nlong,narg
real(kind=cp) :: start, fin
type(Cell_G_Type) :: Cell
type(Spg_Type) :: SpG
type(AtList_Type) :: Atm
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!character(len=256) :: setting,ctr_code
!character(len=256),dimension(26) :: tctr_code
!type(Cell_G_Type) :: Cell,Celln
!!type(Spg_Type) :: Grp
!type(File_type) :: flist
!type(SuperSpaceGroup_Type) :: Grp
!!type(rational), dimension(:,:),allocatable :: Mat
!!character(len=40),dimension(:,:),allocatable :: matrix
!integer :: i, j, L,k, d,Dd,nsg, ind, indexg, num_group, ier,mult,codini,narg,len_cmdline
!real(kind=cp), dimension(:,:),allocatable :: orb,morb
!real(kind=cp), dimension(3) :: codes=1.0
!real(kind=cp), dimension(:,:),allocatable :: codeT
!integer, dimension(:), allocatable :: ptr
!> Init
narg=COMMAND_ARGUMENT_COUNT()
cmdline=" "; nlong=0
if (narg ==0) then
write(unit=*,fmt='(/,a)',advance='no') " => Introduce the name of the file: "
read(unit=*,fmt='(a)') fname
if (len_trim(fname) <=0 ) call CloseProgram()
cmdline=trim(fname)
else
call GET_COMMAND_ARGUMENT(1, cmdline)
end if
nlong=len_trim(cmdline)
!> Start
call CPU_TIME(start)
!> Type of Files
ext=get_extension(cmdline)
select case (trim(u_case(ext)))
case ('INS','RES') ! Shelx Format
call Read_Xtal_Structure(trim(cmdline), Cell, Spg, Atm)
case ('CIF') ! CIF Format
case ('CFL') ! CFL Format
case ('PCR') ! PCR Format
case default
write(unit=*,fmt="(/,a)") " => The program IO_Files should be invoked with SHELX(INS or RES) or CIF or CFL format! "
call CloseProgram()
end select
!> Print Information
if (Err_CFML%Ierr == 0) then
!> Cell Info
call Write_Crystal_Cell(Cell)
write(unit=*,fmt='(a)') " "
!> SpaceGroup
call Write_SpaceGroup_Info(SpG)
write(unit=*,fmt='(a)') " "
!> Atoms
call Write_Atom_List(Atm)
write(unit=*,fmt='(a)') " "
else
write(unit=*,fmt='(/,a)') " => ERROR: "//trim(Err_CFML%Msg)
end if
call CPU_TIME(fin)
write(unit=*,fmt="(/,a,f12.3,a)") "CPU_TIME for this calculation: ",fin-start," seconds"
!!!! TEST JRC
!call Set_Eps_Math(0.0002_cp)
!
!call Readn_Set_Xtal_Structure(fname,Cell,Grp,Atm,"MAtm_std","CFL")!,file_list=flist) !,Iphase,Job_Info,file_list,CFrame)
!if(Err_CFML%Ierr == 0) then
! !write(*,"(/,a,/)") " => Content of the CFL-file: "//flist%Fname
! !do i=1,flist%nlines
! ! write(*,"(i6,a)") i," "//flist%line(i)%Str
! !end do
! call Write_Crystal_Cell(Cell)
! if(len_trim(Grp%setting) /= 0) then
! write(*,"(/,a)") " => Transformed Cell"
! if(Grp%D > 4) then
! i=index(Grp%setting,"d")
! setting=Grp%setting(1:d-2)//";0,0,0"
! else
! setting=Grp%setting
! end if
! call Change_Setting_Cell(Cell,setting,Celln)
! call Write_Crystal_Cell(Celln)
! end if
! call Write_SpaceGroup_Info(Grp)
!
! i=index(fname,".")
! filename=fname(1:i)//"cif"
! call Write_Cif_Template(filename, Cell, Grp, Atm, 2, "Testing WriteCIF")
!
! if(Atm%natoms > 0) then
! !First Check symmetry constraints in magnetic moments and Fourier coefficients
! !call Check_Symmetry_Constraints(Grp,Atm)
! write(*,"(//a,i5)") " Number of atoms:",Atm%natoms
! call Write_Atom_List(Atm,SpG=Grp)
! !Calculate all atoms in the unit cell
! forma="(i5, f10.5,tr8, f10.5,i8)"
! formb="(a, i3,a,6f10.5,a)"
! write(unit=formb(4:4),fmt="(i1)") Grp%nk
! write(forma(5:5),"(i1)") Grp%d-1
! write(forma(16:16),"(i1)") Grp%d-1
! write(*,"(//a)") " Orbits of atoms after applying constraints on moments:"
! write(*,"( a)") " ======================================================"
!
!
! do i=1,Atm%natoms
! !codini=1; codes=1.0
! call Get_moment_ctr(Atm%Atom(i)%x,Atm%Atom(i)%moment,Grp,codini,codes,ctr_code=ctr_code)!,Ipr=6)
! write(*,"(a,3f10.5,a)") " => Moment of atom "//trim(Atm%Atom(i)%Lab)//": ",Atm%Atom(i)%moment," CtrCode: "//trim(ctr_code)
! call Get_Orbit(Atm%Atom(i)%x,Grp,Mult,orb,Atm%Atom(i)%moment,morb,ptr)
! write(*,"(a)") " => Orbit of atom: "//trim(Atm%Atom(i)%Lab)
!
! Select Case(Grp%d-1)
! Case(3)
! write(*,"(a)") " N X Y Z Mx My Mz PointoOP"
! Case(4)
! write(*,"(a)") " N X1 X2 X3 X4 M1 M2 M3 M4 PointoOP"
! Case(5)
! write(*,"(a)") " N X1 X2 X3 X4 X5 M1 M2 M3 M4 M5 PointoOP"
! Case(6)
! write(*,"(a)") " N X1 X2 X3 X4 X5 X6 M1 M2 M3 M4 M5 M6 PointoOP"
! End Select
!
! do j=1,Mult
! write(*,forma) j,orb(:,j),morb(:,j),ptr(j)
! end do
! Select Type(at => Atm%Atom(i))
! class is (MAtm_Std_Type)
! write(*,"(a)") " => Modulation amplitudes of atom: "//trim(Atm%Atom(i)%Lab)
! if(allocated(CodeT)) deallocate(CodeT)
! allocate(CodeT(6,at%n_mc))
! CodeT=1.0
! call Get_TFourier_Ctr(At%x,At%Mcs(:,1:at%n_mc),codeT,Grp,codini,"M",ctr_code=tctr_code)
! do j=1,At%n_mc
! write(*,formb) " Mcs: [",Grp%Q_coeff(:,j),"]",At%Mcs(:,j)," CtrCode: "//trim(tctr_code(j))
! end do
! if(allocated(CodeT)) deallocate(CodeT)
! allocate(CodeT(6,at%n_dc))
! CodeT=1.0
! call Get_TFourier_Ctr(At%x,At%Dcs(:,1:at%n_dc),codeT,Grp,codini,"D",ctr_code=tctr_code)
! do j=1,At%n_dc
! write(*,formb) " Dcs: [",Grp%Q_coeff(:,j),"]",At%Dcs(:,j)," CtrCode: "//trim(tctr_code(j))
! end do
! end select
! end do
! end if
!end if
contains
!!----
!!---- CLOSEPROGRAM
!!----
!!---- 09/05/2020
Subroutine CloseProgram()
!---- Local Variables ----!
character(len=1) :: ans
write(unit=*,fmt="(a)") " "
write(unit=*,fmt="(a)") " => Press <cr> to finish ..."
read(unit=*,fmt="(a)") ans
stop
End Subroutine CloseProgram
End Program Test_SHX_CIF_CFL
\ No newline at end of file
@echo off
rem ****
rem ****---- Compilation for IO_FILES Program ----****
rem ****
(set _DEBUG=N)
rem ****
rem **** COMP=ifort|gfortran
(set _COMP=ifort)
rem **** VER=m32|m64 for gfortran
(set _VER=)
rem > Compilers
if [%_COMP%]==[ifort] (
if [%_DEBUG%]==[Y] (
(set OPT0=/debug:full /check /check:noarg_temp_created /traceback /nologo /CB)
(set OPT1=/debug:full /check /check:noarg_temp_created /traceback /nologo /CB)
) else (
(set OPT0=/Od)
(set OPT1=/O2)
)
(set OPT2=/fpp /Qopt-report:0)
)
rem
if [%_COMP%]==[gfortran] (
if [%_DEBUG%]==[Y] (
(set OPT0=-g -O0 -std=f2008 -Wall -fdec-math -fbacktrace -ffree-line-length-0 -fall-intrinsics)
(set OPT1=-g -O0 -std=f2008 -Wall -fdec-math -fbacktrace -ffree-line-length-0 -fall-intrinsics)
) else (
(set OPT0=-O0 -std=f2008 -ffree-line-length-0 -fdec-math -fall-intrinsics)
(set OPT1=-O3 -std=f2008 -ffree-line-length-0 -fdec-math -fall-intrinsics)
)
(set OPT2=)
)
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
)
rem
if [%_COMP%]==[gfortran] (
gfortran -c io_files.f90 %OPT1% -I%CRYSFML%\gfortran\LibC08
gfortran -o io_files.exe *.o -L%CRYSFML%\gfortran\LibC08 -lcrysfml
)
rem
del *.obj *.mod *.o *.map *.bak > nul
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