another update

NamelistTemplates/EMHREBSDDIC.template

@@ -19,6 +19,8 @@
  nby = 0,
 ! maximum number of iterations of the refinement algorithm
  maxnumit = 50,
+! minimum delta-p value at which the iteration ends
+ mindeltap = 0.001D0,
 ! number of threads (default = 1)
  nthreads = 1,
 !

Source/EMsoftOOLib/mod_DIC.f90

@@ -47,8 +47,8 @@ module mod_DIC
     real(wp)                        :: W(3,3)     ! shape function
     real(wp)                        :: h(8)       ! homography
     real(wp)                        :: CIC        ! current value of function to be minimized
-    integer(ip)                     :: kx = 4     ! spline order
-    integer(ip)                     :: ky = 4     ! spline order
+    integer(ip)                     :: kx = 5     ! spline order
+    integer(ip)                     :: ky = 5     ! spline order
     integer(kind=irg)               :: nx         ! pattern x-size
     integer(kind=irg)               :: ny         ! pattern y-size
     real(wp)                        :: rnxi       ! pattern x scale factor
@@ -152,7 +152,6 @@ recursive type(DIC_T) function DIC_constructor( nx, ny ) result(DIC)
 integer(kind=irg), INTENT(IN)     :: ny
 
 integer(kind=irg)                 :: i, j
-real(wp)                          :: arx, ary
 
 ! set pattern dimensions 
 DIC%nx = nx 
@@ -163,27 +162,14 @@ recursive type(DIC_T) function DIC_constructor( nx, ny ) result(DIC)
 DIC%rnxi = 1.0_wp/real(nx-1,wp)
 DIC%rnyi = 1.0_wp/real(ny-1,wp)
 
-! account for pattern aspect ratio
-arx = 1.0_wp
-ary = 1.0_wp
-! if (nx.ne.ny) then 
-!   if (nx.lt.ny) then 
-!     arx = DIC%rnyi / DIC%rnxi
-!   else
-!     ary = DIC%rnxi / DIC%rnyi
-!   end if 
-! end if 
-
 do i=0,nx-1
     DIC%x(i) = real(i,wp)
 end do
-DIC%x =  DIC%x * arx
-! DIC%x = DIC%x * DIC%rnxi
+DIC%x = DIC%x * DIC%rnxi
 do j=0,ny-1
     DIC%y(j) = real(j,wp)
 end do
-DIC%y = DIC%y * ary
-! DIC%y = DIC%y * DIC%rnyi
+DIC%y = DIC%y * DIC%rnyi
 
 end function DIC_constructor
 
@@ -376,6 +362,7 @@ recursive subroutine getbsplines_(self, verify, refp, defp, grads)
   if (refp.eqv..TRUE.) then 
     ! initialize the bsplines for the reference pattern
     call self%sref%initialize(self%x,self%y,self%refpat,self%kx,self%ky,iflag)
+    write (*,*) ' getbsplines_ : ', iflag, minval(self%x), maxval(self%x)
     ! for potential later calls, allow for extrapolation
     call self%sref%set_extrap_flag(.TRUE.)
     if (self%verbose) call Message%printMessage(' getbsplines_::b-splines for reference pattern completed')
@@ -394,6 +381,7 @@ recursive subroutine getbsplines_(self, verify, refp, defp, grads)
 
 if (present(verify)) then 
   if (verify.eqv..TRUE.) then 
+    errmax = -1.0_wp
     do i=0,self%nx-1
        do j=0,self%ny-1
             ! determine how well the spline coefficients represent the original reference pattern
@@ -473,8 +461,10 @@ recursive subroutine defineSR_(self, nbx, nby, PCx, PCy)
 
 ! define the coordinate arrays for the sub-region
 allocate( self%xiX(0:self%nxSR-1), self%xiY(0:self%nySR-1) )
-self%xiX = self%x(nbx:self%nx-nbx-1) - self%nxSR/2 ! PCx
-self%xiY = self%y(nby:self%ny-nby-1) - self%nySR/2 ! PCy
+self%xiX = self%x(nbx:self%nx-nbx-1) - PCx ! self%nxSR/2 ! PCx
+self%xiY = self%y(nby:self%ny-nby-1) - PCy ! self%nySR/2 ! PCy
+write (*,*) 'defineSR : ',minval(self%xiX), maxval(self%xiX)
+write (*,*) 'defineSR : ',minval(self%xiY), maxval(self%xiY)
 if (self%verbose) call Message%printMessage(' defineSR_::xiX, xiY arrays allocated')
 
 ! allocate array for the product of the gradient and the Jacobian

Source/EMsoftOOLib/program_mods/mod_HREBSDDIC.f90

@@ -54,6 +54,7 @@ module mod_HREBSDDIC
    real(kind=sgl)       :: C44
    real(kind=sgl)       :: C13
    real(kind=sgl)       :: C33
+   real(kind=dbl)       :: mindeltap
    character(fnlen)     :: patternfile
    character(fnlen)     :: DIfile
    character(fnlen)     :: datafile
@@ -175,14 +176,15 @@ subroutine readNameList_(self, nmlfile, initonly)
 real(kind=sgl)                       :: C44
 real(kind=sgl)                       :: C13
 real(kind=sgl)                       :: C33
+real(kind=dbl)                       :: mindeltap
 character(fnlen)                     :: patternfile
 character(fnlen)                     :: DIfile
 character(fnlen)                     :: datafile
 character(fnlen)                     :: ppEBSDnml
 character(fnlen)                     :: DInml
 character(3)                         :: crystal
 
-namelist / HREBSDDICdata / patx, paty, nthreads, C11, C12, C44, C13, C33, DIfile, DInml, & 
+namelist / HREBSDDICdata / patx, paty, nthreads, C11, C12, C44, C13, C33, DIfile, DInml, mindeltap, & 
                            datafile, patternfile, DIfile, ppEBSDnml, crystal, nbx, nby, maxnumit
 
 patx = 0
@@ -196,6 +198,7 @@ subroutine readNameList_(self, nmlfile, initonly)
 C44 = 132.0
 C13 = 0.0
 C33 = 0.0
+mindeltap = 0.001D0
 patternfile = 'undefined'
 datafile = 'undefined'
 DIfile = 'undefined'
@@ -247,6 +250,7 @@ subroutine readNameList_(self, nmlfile, initonly)
 self%nml%C44 = C44
 self%nml%C13 = C13
 self%nml%C33 = C33
+self%nml%mindeltap = mindeltap
 self%nml%patternfile = patternfile
 self%nml%DIfile = DIfile
 self%nml%datafile = datafile
@@ -295,7 +299,7 @@ recursive subroutine writeHDFNameList_(self, HDF, HDFnames)
 type(HDF_T), INTENT(INOUT)              :: HDF
 type(HDFnames_T), INTENT(INOUT)         :: HDFnames
 
-integer(kind=irg),parameter             :: n_int = 6, n_real = 5
+integer(kind=irg),parameter             :: n_int = 6, n_real = 6
 integer(kind=irg)                       :: hdferr,  io_int(n_int)
 real(kind=sgl)                          :: io_real(n_real)
 character(20)                           :: intlist(n_int), reallist(n_real)
@@ -318,12 +322,13 @@ recursive subroutine writeHDFNameList_(self, HDF, HDFnames)
 call HDF%writeNMLintegers(io_int, intlist, n_int)
 
 ! write all the single reals
-io_real = (/ enl%C11, enl%C12, enl%C44, enl%C13, enl%C33 /)
+io_real = (/ enl%C11, enl%C12, enl%C44, enl%C13, enl%C33, real(enl%mindeltap) /)
 reallist(1) = 'C11'
 reallist(2) = 'C12'
 reallist(3) = 'C44'
 reallist(4) = 'C13'
 reallist(5) = 'C33'
+reallist(6) = 'mindeltap'
 call HDF%writeNMLreals(io_real, reallist, n_real)
 
 ! write all the strings
@@ -542,8 +547,8 @@ subroutine HREBSD_DIC_(self, EMsoft, progname, HDFnames)
 
 !copy the exptpattern into the thread's DIC class
 DIC = DIC_T( binx, biny )
-call DIC%setverbose( .FALSE. )
-! call DIC%setverbose( .TRUE. )
+! call DIC%setverbose( .FALSE. )
+call DIC%setverbose( .TRUE. )
 call DIC%setpattern( 'r', dble(exptpattern) )
 
 ! define the border widths nbx and nby for the subregion
@@ -601,13 +606,7 @@ subroutine HREBSD_DIC_(self, EMsoft, progname, HDFnames)
     W = matmul( W, Winv )
     W = W / W(3,3)
     hg = DIC%getHomography(W)
-    if (ndp.lt.0.001D0) then
-    !     oldnorm = ndp
-    !     oldW = W 
-    !     hg = DIC%getHomography(W)
-    ! else
-    !     W = oldW
-    !     ndp = oldnorm
+    if (ndp.lt.enl%mindeltap) then
         EXIT
     end if
   end do

Source/TestPrograms/CMakeLists.txt

@@ -56,6 +56,14 @@ if(EMsoftOO_ENABLE_HDF5_SUPPORT)
                                    INCLUDE_DIRS ${EMsoftOOLib_BINARY_DIR} ${BSPLINEFORTRAN_DIR}
                                    )
 
+      Add_EMSoftOO_Executable(TARGET play2
+                                   SOURCES ${APP_DIR}/play2.f90
+                                   LINK_LIBRARIES ${EXE_LINK_LIBRARIES} 
+                                   SOLUTION_FOLDER EMsoftOOPublic/TestPrograms
+                                   INSTALL_PROGRAM TRUE
+                                   INCLUDE_DIRS ${EMsoftOOLib_BINARY_DIR} ${BSPLINEFORTRAN_DIR}
+                                   )
+
       Add_EMSoftOO_Executable(TARGET colortest
                                    SOURCES ${APP_DIR}/colortest.f90
                                    LINK_LIBRARIES EMsoftOOLib ${EMSOFTOO_hdf5LinkLibs}