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Commit cc8f2d27 authored by juan rodriguez-carvajal's avatar juan rodriguez-carvajal
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Adding hkl limits in the generation of unique reflections

parent 64e93fbf
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Src/CFML_Reflections_Utilities.f90
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......@@ -3497,7 +3497,7 @@
!!
!!--++
!!--++ Subroutine Hkl_Uni_Reflect(Crystalcell, Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex,no_order,check_ok)
!!--++ Subroutine Hkl_Uni_Reflect(Crystalcell, Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex,no_order,check_ok,hlim)
!!--++ Type (Crystal_Cell_Type), intent(in) :: CrystalCell !Cell Objet
!!--++ Type (Space_Group_Type) , intent(in) :: SpaceGroup !Space group Object
!!--++ Logical, intent(in) :: Friedel
......@@ -3507,6 +3507,7 @@
!!--++ Type (Reflect_Type), dimension(:), intent(out):: reflex !Ordered set of reflections
!!--++ logical, optional, intent(in) :: no_order
!!--++ logical, optional, intent(out):: check_ok
!!--++ integer, dimension(3,2),optional, intent(in) :: hlim
!!--++
!!--++ (Overloaded)
!!--++ Calculate unique reflections between two values (value1,value2)
......@@ -3515,7 +3516,7 @@
!!--++
!!--++ Update: December - 2011
!!
Subroutine Hkl_Uni_Reflect(Crystalcell,Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex,no_order,check_ok)
Subroutine Hkl_Uni_Reflect(Crystalcell,Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex,no_order,check_ok,hlim)
!---- Arguments ----!
type (Crystal_Cell_Type), intent(in) :: crystalcell
type (Space_Group_Type) , intent(in) :: spacegroup
......@@ -3526,6 +3527,7 @@
type (Reflect_Type), dimension(:), intent(out) :: reflex
logical, optional, intent(in) :: no_order
logical, optional, intent(out) :: check_ok
integer, dimension(3,2), optional, intent(in) :: hlim
!---- Local variables ----!
real(kind=cp) :: vmin,vmax,sval
......@@ -3624,6 +3626,14 @@
end select
num_ref=0
if(present(hlim)) then
if(hmin < hlim(1,1)) hmin=hlim(1,1)
if(hmax > hlim(1,2)) hmax=hlim(1,2)
if(kmin < hlim(2,1)) kmin=hlim(2,1)
if(kmax > hlim(2,2)) kmax=hlim(2,2)
if(lmin < hlim(3,1)) lmin=hlim(3,1)
if(lmax > hlim(3,2)) lmax=hlim(3,2)
end if
ext_do: do h=hmin,hmax
do k=kmin,kmax
do l=lmin,lmax
......@@ -3673,7 +3683,7 @@
End Subroutine Hkl_Uni_reflect
!!--++
!!--++ Subroutine Hkl_Uni_Reflection(Crystalcell, Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex, no_order,check_ok)
!!--++ Subroutine Hkl_Uni_Reflection(Crystalcell, Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex, no_order,check_ok,hlim)
!!--++ Type (Crystal_Cell_Type), intent(in) :: CrystalCell !Cell Objet
!!--++ Type (Space_Group_Type) , intent(in) :: SpaceGroup !Space group Object
!!--++ Logical, intent(in) :: Friedel
......@@ -3683,6 +3693,7 @@
!!--++ Type (Reflect_Type), dimension(:), intent(out):: reflex !Ordered set of reflections
!!--++ logical, optional, intent(in) :: no_order
!!--++ logical, optional, intent(out):: check_ok
!!--++ integer, dimension(3,2),optional, intent(in) :: hlim
!!--++
!!--++ (Overloaded)
!!--++ Calculate unique reflections between two values (value1,value2)
......@@ -3691,7 +3702,7 @@
!!--++
!!--++ Update: December - 2011
!!
Subroutine Hkl_Uni_Reflection(Crystalcell,Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex,no_order,check_ok)
Subroutine Hkl_Uni_Reflection(Crystalcell,Spacegroup,Friedel,Value1,Value2,Code,Num_Ref,Reflex,no_order,check_ok,hlim)
!---- Arguments ----!
type (Crystal_Cell_Type), intent(in) :: crystalcell
type (Space_Group_Type) , intent(in) :: spacegroup
......@@ -3702,6 +3713,7 @@
type (Reflection_Type), dimension(:), intent(out) :: reflex
logical, optional, intent(in) :: no_order
logical, optional, intent(out) :: check_ok
integer, dimension(3,2), optional, intent(in) :: hlim
!---- Local variables ----!
real(kind=cp) :: vmin,vmax,sval
......@@ -3799,6 +3811,14 @@
kmin=-kmax
end select
if(present(hlim)) then
if(hmin < hlim(1,1)) hmin=hlim(1,1)
if(hmax > hlim(1,2)) hmax=hlim(1,2)
if(kmin < hlim(2,1)) kmin=hlim(2,1)
if(kmax > hlim(2,2)) kmax=hlim(2,2)
if(lmin < hlim(3,1)) lmin=hlim(3,1)
if(lmax > hlim(3,2)) lmax=hlim(3,2)
end if
num_ref=0
ext_do: do h=hmin,hmax
do k=kmin,kmax
......@@ -3850,7 +3870,7 @@
End Subroutine Hkl_Uni_Reflection
!!--++
!!--++ Subroutine Hkl_Uni_ReflList(Crystalcell, Spacegroup,Friedel,Value1,Value2,Code,MaxRef,Reflex,no_order,check_ok)
!!--++ Subroutine Hkl_Uni_ReflList(Crystalcell, Spacegroup,Friedel,Value1,Value2,Code,MaxRef,Reflex,no_order,check_ok,hlim)
!!--++ Type (Crystal_Cell_Type), intent(in) :: CrystalCell !Cell Objet
!!--++ Type (Space_Group_Type) , intent(in) :: SpaceGroup !Space group Object
!!--++ Logical, intent(in) :: Friedel
......@@ -3860,6 +3880,7 @@
!!--++ Type(Reflection_List_Type), intent(out):: reflex !Ordered set of reflections
!!--++ logical, optional, intent(in) :: no_order
!!--++ logical, optional, intent(out):: check_ok
!!--++ integer, dimension(3,2),optional, intent(in) :: hlim
!!--++
!!--++ (OVERLOADED)
!!--++ Calculate unique reflections between two values (value1,value2)
......@@ -3868,17 +3889,18 @@
!!--++
!!--++ Update: December - 2011
!!
Subroutine Hkl_Uni_ReflList(Crystalcell,Spacegroup,Friedel,Value1,Value2,Code,MaxRef,Reflex,no_order,check_ok)
Subroutine Hkl_Uni_ReflList(Crystalcell,Spacegroup,Friedel,Value1,Value2,Code,MaxRef,Reflex,no_order,check_ok,hlim)
!---- Arguments ----!
type (Crystal_Cell_Type), intent(in) :: crystalcell
type (Space_Group_Type) , intent(in) :: spacegroup
Logical, intent(in) :: Friedel
real(kind=cp), intent(in) :: value1,value2
character(len=1), intent(in) :: code
integer, intent(in) :: MaxRef
type (Reflection_List_Type), intent(out) :: reflex
logical, optional, intent(in) :: no_order
logical, optional, intent(out) :: check_ok
type (Crystal_Cell_Type), intent(in) :: crystalcell
type (Space_Group_Type) , intent(in) :: spacegroup
Logical, intent(in) :: Friedel
real(kind=cp), intent(in) :: value1,value2
character(len=1), intent(in) :: code
integer, intent(in) :: MaxRef
type (Reflection_List_Type), intent(out) :: reflex
logical, optional, intent(in) :: no_order
logical, optional, intent(out) :: check_ok
integer, dimension(3,2),optional, intent(in) :: hlim
!---- Local variables ----!
real(kind=cp) :: vmin,vmax,sval
......@@ -3974,6 +3996,14 @@
kmin=-kmax
end select
if(present(hlim)) then
if(hmin < hlim(1,1)) hmin=hlim(1,1)
if(hmax > hlim(1,2)) hmax=hlim(1,2)
if(kmin < hlim(2,1)) kmin=hlim(2,1)
if(kmax > hlim(2,2)) kmax=hlim(2,2)
if(lmin < hlim(3,1)) lmin=hlim(3,1)
if(lmax > hlim(3,2)) lmax=hlim(3,2)
end if
num_ref=0
ext_do: do h=hmin,hmax
do k=kmin,kmax
......
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