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stat3d_v2.f90
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! AUTHORS: Chris Roberts 12/28/06
! Anthony Rollett
! modified 7/18/07 because a 500^3 volume caused a seg fault
! when allocating the size_x size_y and size_z arrays
! Does not execute size() or ellipsoid() routines
! OVERVIEW:
! Program will extract ellipsoid information from
! discrete digital microstructures using moments of inertia.
! The grain ID's begin at ZERO not ONE to maintain consistency with
! other programs within the CABuilder package.
! INPUT: discrete structure on a simple cubic grid
! OUTPUT: stats file with ellipsoid ID and corresponding geometric properties
! XML file format for annealing sequence
! KNOWN ISSUES
! If the libraries, g2c and lapack, are not in standard locations
! (i.e. /usr/lib/), then you will need to explicitly define their locations
! by adding the -L/DIR flag during compilation
!Ex:
! To find the location of libg2c.so use a syntax such as
! $ find /usr -name "libg2c*" -print
! /usr/lib/gcc-lib/i386-redhat-linux/3.2.2/libg2c.a
! /usr/lib/gcc-lib/i386-redhat-linux/3.2.2/libg2c.so
! /usr/lib/libg2c.so.0.0.0
! /usr/lib/libg2c.so.0
! Then, add an -L/DIR/ compiler flag to your command line
! -L/usr/lib/gcc-lib/i386-redhat-linux/3.2.2
! Must have a Fortran90 compiler and LAPACK libraries installed
! To compile: (F90 compiler) -o stat3d stat3d.f90 -llapack -lg2c -L/usr/lib/gcc-lib/i386-redhat-linux/3.2.2
!
! To run: ./stat3d INPUTFILE
!_________________________________________________________
module global
implicit none
! Ellipsoid Structure
type ellipsoid
integer:: count
real:: xc,yc,zc
real:: euler(3)
real:: F,G,H,A,B,C,A0,B0,C0
real:: a01,b01,c01,a1,b1,c1
real:: volume
end type ellipsoid
type(ellipsoid),allocatable,dimension(:)::shape
!Does structure have periodic boundary conditions
logical,parameter::periodic=.false.
integer,parameter::nset=200
! NEIGHBOR STORAGE ARRAYS
type gstruct
integer,dimension(nset)::nid
integer,dimension(nset)::element
integer::totalneighs
end type
type(gstruct),dimension(:),allocatable::grain
! Grain Boundary Area Array
! MPP=microns per pixel -- relationship between digital
! microstructure length scale and experimental length scale
double precision::mpp
integer,allocatable,dimension(:,:)::gbarea
integer::total_gbarea
! # of Neighbors to search
! Prefer to search to 1st NN --> nbors=6
! May be modified to 1st&2nd --> nbors=18
! 1st,2nd,&3rd --> nbors=26
integer, parameter:: nbors=26
!part_id --> particle id, not used
!minsize --> cutoff value for a grain to be counted, not used
integer,parameter::part_id=0,minsize=1
! CONSTANTS
real, parameter::TOL=5.000,ca=0.0873
double precision::PI
! File Characteristics
! Q = largest spin ID
! grains = total # of unique grains
integer:: grains,Q
logical,dimension(:,:,:),allocatable::spinsburn
integer,dimension(:,:,:),allocatable::spins
integer,dimension(:,:,:),allocatable::id
integer,dimension(26,3)::nnbors
double precision:: t
character:: keyword*6
real:: ave_rad,temp
real:: radius,linevol,nucvol
! Dimensions of Structure
integer:: mx,my,mz,m2,m3
end module global
!_______________________________________________________________
program stat3d
use global
implicit none
character(len=30) :: fname,aspectfile
integer::ngrain,i,alloc=10
integer::rate,t1,t2
integer::j,k,flag
PI=dacos(-1.0D0)
! General Questions
write(*,*)'Periodic Boundary Conditions=',periodic
write(*,*)"If you need to change the boundary conditions edit the logical parameter: periodic and recompile"
write(*,*)'What is micron/pixel ratio?'
write(*,*)'If unknown, enter 1.0'
read(*,*) mpp
! mpp=1.0D0
mpp=mpp*1.0D0 ! ensures double precision is assigned and stored
! Defining local neighborhood
call neighbor_config()
! Obtaining filename from command line
if(iargc()/=1)stop 'No filename given on command line'
call getarg(1,fname)
! Read Data from File
call system_clock(count=t1)
call readDATA(fname)
call system_clock(count=t2,count_rate=rate)
write(*,*)'readData=',(t2-t1)/(1.0*rate),'seconds'
! Assign unique spin ID from 0 to ????
write(*,*)'Do you need to uniquely ID each grain within the structure? 1=yes 2=no'
read(*,*)flag
if(flag==1)call unique_id()
allocate(shape(0:Q),stat=alloc)
if(alloc/=0)stop 'Error allocating shape array'
do i=0,Q
shape(i)%count=0
shape(i)%xc=0.0
shape(i)%yc=0.0
shape(i)%zc=0.0
shape(i)%F=0.0
shape(i)%G=0.0
shape(i)%H=0.0
shape(i)%A=0.0
shape(i)%B=0.0
shape(i)%C=0.0
enddo
!Tally up the volume of each grain
do i=1,mx
do j=1,my
do k=1,mz
shape(spins(i,j,k))%count=shape(spins(i,j,k))%count+1
enddo
enddo
enddo
open(1,file='tempvol.txt',status='replace')
write(1,'(a)')'GID VOLUME'
do i=0,Q
write(1,*)i,shape(i)%count
enddo
close(1)
! Rewrite Data file with updated spin array
if(flag==1)then
call system_clock(count=t1)
call rewrite(fname)
call system_clock(count=t2,count_rate=rate)
write(*,*)'rewrite=',(t2-t1)/(1.0*rate) ,'seconds'
endif
! Determines gb area among all grains without using any arrays()
call unique_id2()
! Calculate center of mass, volume, and translated coordinates
!call system_clock(count=t1)
!call size(aspectfile,ngrain)
!call system_clock(count=t2,count_rate=rate)
!write(*,*)'size=',(t2-t1)/(1.0*rate) ,'seconds'
!if(Q/=ngrain-1)stop 'Ngrain not equal to Q'
! Calculate semi-axes and orientation
!call system_clock(count=t1)
!call FitEllipsoids(aspectfile)
!call system_clock(count=t2,count_rate=rate)
!write(*,*)'FitEllipsoids=',(t2-t1)/(1.0*rate) ,'seconds'
! Determine GB area shared between (Si,Sj) spin pairs
!call system_clock(count=t1)
!call check_neighborhood()
!call neighs_with_faces()
!deallocate(spins,gbarea)
!call system_clock(count=t2,count_rate=rate)
!write(*,*)'Neighborhood routines=',(t2-t1)/(1.0*rate) ,'seconds'
deallocate(spins,spinsburn)
! Output in XML file format which will be used in annealing procedure
! call xml_file_format()
call xml_file_format_supersized()
deallocate(shape)
end
!______________________________________________________
subroutine readDATA(fname)
!
! Reads the standard MC format data file & stores values in the spins array
!
use global
implicit none
integer::good=0
integer::isite,jsite,ksite
character(len=30)::fname
open(1,file=fname,status='old',iostat=good)
if(good/=0)stop 'error opening file given on commandline'
write(*,*)'Reading data from ',fname
read(1,*) mx,my,mz !mx,my,mz
read(1,*) keyword,t,ave_rad,temp,q !header
read(1,*) radius,linevol,nucvol !header
m3=mx*my*mz
write(*,*)'Initial Q = ',q
! Allocate memory and initialize to zero
good=10
allocate(spins(mx,my,mz),spinsburn(my,my,mz),stat=good)
if(good.gt.0)stop 'allocation issue'
spins=0
spinsburn=.false.
! READ in spin data
do ksite=1,mz
do jsite=1,my
read(1,654,end=18)(spins(isite,jsite,ksite),isite=1,mx)
enddo
enddo
18 close(1)
654 format(20i6)
return
end
!______________________________________________________
subroutine rewrite(fname)
!
! Outputs new spins array in standard MC format
!
use global
implicit none
integer::good=0
integer::isite,jsite,ksite,samax=0
character(len=30)::fname
open(1,file=fname,status='replace',iostat=good)
if(good/=0)stop 'error opening file'
write(*,*)'Writing data to ',fname
write(1,989) mx,my,mz
write(1,990) keyword,t,ave_rad,temp,q
write(1,991) radius,linevol,nucvol,samax,q
! WRITE spin data to file
do ksite=1,mz
do jsite=1,my
write(1,655)(spins(isite,jsite,ksite),isite=1,mx)
enddo
enddo
close(1)
655 format(20i6)
989 format(3i8)
990 format("'",a6,"'",f19.2,f7.3,f5.1,i10)
991 format(f6.3,f6.3,f6.3,2(1x,i10))
return
end
! ___________________________________
subroutine FitEllipsoids(aspectfile)
!
! Program opens aspectXY.'keyword'file
! Data is in TRANSLATED coordinates to handle periodic B.C.
! This implies the true center of mass coordinates may be given
! at points that exceed the box dimensions.
! --> Subroutine untranslate() will correct these values at the end
! of the ellipsoid calculations
! Fits ellipsoids to each grain
! Provides volume, semi-axes, center, rotation angle
!
use global
implicit none
integer:: x,y,z,num,i,j,k,filestat=1
character:: aspectfile*20,line*30
integer:: nPart=0,tally,gid
real::a2,b2,c2
real::ri,rj,rk
double precision,dimension(3)::vec
! LAPACK VARIABLES
integer n,order,info,lwork
parameter(n=3,order=3)
parameter(lwork=8)
REAL*8 MAT(3,3),MATV(3,3),TL,eig(3)
real*8 work(lwork)
! END LAPACK
write(*,*)'Entering FitEllipsoids'
! Open Data File and extract info
open(1,file=aspectfile,iostat=filestat)
if(filestat/=0)stop 'Error opening file'
990 format(a20)
! Determine center of mass for each particle
! msubi * xsubi
! xc= summation -------------- where M=total mass of particle
! M
!
! COMPLETED in size.f to reduce redundant calculations
! Determine product moments[F,G,H] and 2nd moments of inertia [A,B,C]
! where C>B>A
! using center of mass as origin of coordinate system
! and applying Parallel Axis Theorem
!
! A = summation msubi*(ysubi - yc)^2 + (zsubi - zc)^2
! B = summation msubi*(zsubi - zc)^2 + (xsubi - xc)^2
! C = summation msubi*(xsubi - xc)^2 + (ysubi - yc)^2
! F = summation msubi*(ysubi-yc) * (zsubi-zc)
! G = summation msubi*(zsubi-zc) * (xsubi-xc)
! H = summation msubi*(xsubi-xc) * (ysubi-yc)
do 302 while(filestat==0)
read(1,990,iostat=filestat,end=981)line
if(line(2:2).ne.'#')then
! Extract integer values from character string
! changed shape(npart) to shape(num) since each array index
! corresponds exactly to the spin ID
read(line,*)num,x,y,z
ri=real(x) !Prevent any arithmetic mistakes
rj=real(y)
rk=real(z)
! 2nd Moments
shape(num)%A=shape(num)%A+((rj-shape(num)%yc)**2 + (rk-shape(num)%zc)**2)
shape(num)%B=shape(num)%B+((rk-shape(num)%zc)**2 + (ri-shape(num)%xc)**2)
shape(num)%C=shape(num)%C+((ri-shape(num)%xc)**2 + (rj-shape(num)%yc)**2)
! PRODUCT MOMENTS
shape(num)%F=shape(num)%F+(rj-shape(num)%yc)*(rk-shape(num)%zc)
shape(num)%G=shape(num)%G+(rk-shape(num)%zc)*(ri-shape(num)%xc)
shape(num)%H=shape(num)%H+(ri-shape(num)%xc)*(rj-shape(num)%yc)
endif
302 enddo
981 close(1)
do i=0,Q
! Create Inertia Matrix
! | A -H -G |
! I = | -H B -F |
! | -G -F C |
!
mat(1,1)=shape(i)%A
mat(1,2)=-1.0*shape(i)%H
mat(1,3)=-1.0*shape(i)%G
mat(2,1)=-1.0*shape(i)%H
mat(2,2)=shape(i)%B
mat(2,3)=-1.0*shape(i)%F
mat(3,1)=-1.0*shape(i)%G
mat(3,2)=-1.0*shape(i)%F
mat(3,3)=shape(i)%C
! Determines eigenvalues of matrix
! also known as principal moments (A0,B0,C0)
! eig(1)=A0 eig(2)=B0 and eig(3)=C0 where C0>B0>A0
! matrix mat is returned and contains the direction cosines
! for each of the principal axes (i.e. Rotation Matrix)
call dsyev('V','U',order,mat,n,eig,work,lwork,info)
! call la_syev(mat,eig,'V','U',info)
!
! M (a^2 + b^2)
! C0 = ------------ where M=total mass of ellipsoid
! 5.0 a & b are semi-axes
! M (c^2 + a^2)
! B0 = ------------ where M=total mass of ellipsoid
! 5.0 c & a are semi-axes
! M (b^2 + c^2)
! A0 = ------------ where M=total mass of ellipsoid
! 5.0 b & c are semi-axes
!
! A,B,C or A0,B0,C0 can be used to calculate semi-axes
! but reference frame will be different
!
! Safety Check: A+B+C=A0+B0+C0
if((shape(i)%A+shape(i)%B+shape(i)%C)-(eig(1)+eig(2)+eig(3)) > TOL)then
write(*,*)'Error in A0B0C0 calculation with spin=',i
stop
endif
if(i<10)then
write(*,*)'A0 B0 C0 ',eig
write(*,*)'A B C ',shape(i)%A,shape(i)%B,shape(i)%C
write(*,*)shape(i)%xc,shape(i)%yc,shape(i)%zc
endif
! Calculate Semi-axes along principal moments (A0,B0,C0)
shape(i)%A0=eig(1)
shape(i)%B0=eig(2)
shape(i)%C0=eig(3)
a2=5.0/(2.0*shape(i)%count)*(eig(3)+eig(2)-eig(1))
b2=5.0/(2.0*shape(i)%count)*(eig(1)-eig(2)+eig(3))
c2=5.0/(2.0*shape(i)%count)*(eig(2)-eig(3)+eig(1))
shape(i)%a01 = sqrt(a2)
shape(i)%b01 = sqrt(b2)
shape(i)%c01 = sqrt(c2)
if(i<10)write(*,*)'a1 b1 and c1 using (A0B0C0)',shape(i)%a01,shape(i)%b01,shape(i)%c01
! Calculate semi-axes w.r.t. sample axes
a2=5.0/(2.0*shape(i)%count)*(shape(i)%C+shape(i)%B-shape(i)%A)
b2=5.0/(2.0*shape(i)%count)*(shape(i)%A+shape(i)%C-shape(i)%B)
c2=5.0/(2.0*shape(i)%count)*(shape(i)%A+shape(i)%B-shape(i)%C)
shape(i)%a1 = sqrt(a2)
shape(i)%b1 = sqrt(b2)
shape(i)%c1 = sqrt(c2)
if(i<10)write(*,*)'a1 b1 and c1 using(ABC)',sqrt(a2),sqrt(b2),sqrt(c2)
! Calculate Ellopsoid Volume=4/3*PI*a*b*c
! Discrete Voxel Volume is contained within shape(i)%count
shape(i)%volume=4.0/3.0*PI*shape(i)%a1*shape(i)%b1*shape(i)%c1
! Convert rotaion matrix(eigenvector matrix) to Euler angles (units=radians)
call mat2Euler(mat,vec)
do k=1,3
shape(i)%euler(k)=vec(k)
enddo
enddo
call untranslate() ! Corrects any center of mass coordinates outside box
return
end subroutine FitEllipsoids
!_____________________________________
subroutine untranslate()
! If center of mass is less than lower bound, add length of box
! If center of mass is greater than upper bound, subtract length of box
use global
implicit none
integer::i
do i=0,Q
if(shape(i)%xc>mx)shape(i)%xc=shape(i)%xc-real(mx)
if(shape(i)%xc<1)shape(i)%xc=shape(i)%xc+real(mx)
if(shape(i)%yc>my)shape(i)%yc=shape(i)%yc-real(my)
if(shape(i)%yc<1)shape(i)%yc=shape(i)%yc+real(my)
if(shape(i)%zc>mz)shape(i)%zc=shape(i)%zc-real(mz)
if(shape(i)%zc<1)shape(i)%zc=shape(i)%zc+real(mz)
enddo
return
end
!____________________________________
subroutine neighbor_config()
! Loads values for out to 3rd NN
! Only uses nnbors list out to value specified by parameter, nbors
! Taken from rex3d code
use global
implicit none
integer::i,j
! Initialize to zero
nnbors=0
nnbors(1,1)=1
nnbors(2,2)=1
nnbors(3,3)=1
nnbors(4,1)=-1
nnbors(5,2)=-1
nnbors(6,3)=-1
nnbors(7,1)=1
nnbors(7,2)=1
nnbors(8,1)=1
nnbors(8,3)=1
nnbors(9,2)=1
nnbors(9,3)=1
nnbors(10,1)=-1
nnbors(10,2)=1
nnbors(11,1)=-1
nnbors(11,3)=1
nnbors(12,1)=-1
nnbors(12,2)=-1
nnbors(13,1)=-1
nnbors(13,3)=-1
nnbors(14,2)=-1
nnbors(14,1)=1
nnbors(15,2)=-1
nnbors(15,3)=1
nnbors(16,2)=-1
nnbors(16,3)=-1
nnbors(17,3)=-1
nnbors(17,1)=1
nnbors(18,3)=-1
nnbors(18,2)=1
nnbors(19,1)=1
nnbors(19,2)=1
nnbors(19,3)=1
nnbors(20,1)=-1
nnbors(20,2)=1
nnbors(20,3)=1
nnbors(21,1)=1
nnbors(21,2)=-1
nnbors(21,3)=1
nnbors(22,1)=1
nnbors(22,2)=1
nnbors(22,3)=-1
nnbors(23,1)=-1
nnbors(23,2)=-1
nnbors(23,3)=1
nnbors(24,1)=-1
nnbors(24,2)=-1
nnbors(24,3)=-1
nnbors(25,1)=1
nnbors(25,2)=-1
nnbors(25,3)=-1
nnbors(26,1)=-1
nnbors(26,2)=1
nnbors(26,3)=-1
return
end
!__________________________________________________________
! nnbors are global values initialized in neighbor_config
! written by A.D. Rollett
!
subroutine neighs(isite,jsite,ksite,nbor,inbr,jnbr,knbr)
use global
implicit none
integer:: isite,jsite,ksite,nbor,inbr,jnbr,knbr
inbr=isite+nnbors(nbor,1)
jnbr=jsite+nnbors(nbor,2)
knbr=ksite+nnbors(nbor,3)
if(periodic)then
inbr=mod((inbr+mx-1),mx)+1
jnbr=mod((jnbr+my-1),my)+1
knbr=mod((knbr+mz-1),mz)+1
else
if(inbr>mx)inbr=mx
if(jnbr>my)jnbr=my
if(knbr>mz)knbr=mz
if(inbr<1)inbr=1
if(jnbr<1)jnbr=1
if(knbr<1)knbr=1
endif
return
end subroutine neighs
!___________________________________________________
! SIZE.F: Measures grain volumes via a burn algorithm.
! ---------------------------------------------------------------
! written by A.D. Rollett
! modified by C.G. Roberts 12/06
subroutine size(fname2,ngrain)
use global
implicit none
integer::ngrain
integer tail,in,jn,kn,is,js,ks
integer nbor,head,spin,area,neigh,ot,ot2
real:: sumrbar,rbar,abar
integer::i,j,k
integer*8 lsite,nucl,list(m3),site
integer:: count,expon,small
character ctime*10,number*3
character fname*20,fname2*20
integer samax,spinamax
! samax is the maximum area, SPINAMAX is its spin
! NEW TRANSLATION VARIABLES
integer::size_x,size_y,size_z,x_curr,y_curr,z_curr
integer,allocatable,dimension(:)::list_x,list_y,list_z
integer::alloc=10
! Initialize variables to zero
write(*,*) 'entering size.f'
samax=0
spinamax=-1
ot=1000
ot2=ot**2
abar=0.
rbar=0.
sumrbar=0.
tail=0
head=0
ngrain=0
small=0
size_x = mx/2
size_y = my/2
size_z = mz/2
allocate(list_x(m3),list_y(m3),list_z(m3),stat=alloc)
if(alloc/=0)stop 'Error allocating list_x array'
! convert time to character
if(t<0.0D0)t=0.0D0 !safety check
write(ctime,'(i10)')int(t)
do i=10,1,-1
if(ctime(i:i)==" ")then
goto 567
endif
enddo
! adjustl(ctime)
! Open Output files
567 fname='size'//ctime(i+1:10)//'.'//keyword
fname2='aspect'//ctime(i+1:10)//'.'//keyword
write(*,*)fname,fname2,size_x,size_y,size_z
open(4,file=fname2,err=599)
open(10,file=fname,err=599)
write(10,*)'GID VOLUME'
do 100 i=1,mx
do 90 j=1,my
do 80 k=1,mz
nucl=ot2*i+ot*j+k
! if the nucleus has been burned previously, or is a pore
! or second phase, go to next nucleus
! modified to include spin ID=0
if(spins(i,j,k)<0) go to 80
! find the spin of the new nucleus, then burn it
! and set the area of the new cluster equal to one
spin=spins(i,j,k)
write(4,*)spin,i,j,k
!write(*,*)'Grain = ',spin, 'found at ',i,j,k
spins(i,j,k)=-1*spins(i,j,k)-q
area=1
! set the current tail and head position and let 'nucl' be
! the tail
tail=tail+1
head=head+1
list(tail)=nucl
list_x(tail) = i
list_y(tail) = j
list_z(tail) = k
! let the tail of the list be the current site, 'site'
! (first pass, site=nucl; later passes, site=next site
! in the current cluster)
50 site=list(tail)
is=int(site/ot2)
js=int(site/ot)-is*ot
ks=int(site-is*ot2-js*ot)
x_curr = list_x(tail)
y_curr = list_y(tail)
z_curr = list_z(tail)
! check all the neighbors 'neigh' of the site: if 'neigh'
! belongs to the cluster, increment the cluster area,
! make 'neigh' the head of the list, and burn 'neigh'
do 60 nbor=1,nbors
call neighs(is,js,ks,nbor,in,jn,kn)
if(spins(in,jn,kn).eq.spin) then
neigh=in*ot2+jn*ot+kn
head=head+1
area=area+1
list(head)=neigh
spins(in,jn,kn)=-1*spins(in,jn,kn)-q
! now for the coordinate translation
list_x(head) = in
list_y(head) = jn
list_z(head) = kn
if(iabs(x_curr - in).gt.size_x) then
if((x_curr - in).gt.size_x) then
list_x(head) = in + mx
endif
if((in - x_curr).gt.size_x) then
list_x(head) = in - mx
endif
endif
if(iabs(y_curr - jn).gt.size_y) then
if((y_curr - jn).gt.size_y) then
list_y(head) = jn + my
endif
if((jn - y_curr).gt.size_y) then
list_y(head) = jn - my
endif
endif
if(iabs(z_curr - kn).gt.size_z) then
if((z_curr - kn).gt.size_z) then
list_z(head) = kn + mz
endif
if((kn - z_curr).gt.size_z) then
list_z(head) = kn - mz
endif
endif
543 continue
write(4,*)spin,list_x(head),list_y(head),list_z(head)
! Store center of mass for later use in fit_ellipsoids
shape(spin)%xc=shape(spin)%xc+real(list_x(head))
shape(spin)%yc=shape(spin)%yc+real(list_y(head))
shape(spin)%zc=shape(spin)%zc+real(list_z(head))
endif ! if (spins(in,jn,kn) == spin)
60 enddo ! do nbor=1,nbors
! If the tail of the list does not equal the head of the list, then:
! sites were added to the cluster in the last pass, so all the sites
! in the cluster have not been checked for neighbors. So, check the
! unchecked site closest to the tail of the list.
if(tail.ne.head) then
tail=tail+1
go to 50
else
write(4,*)'#' !END of each grain
shape(spin)%xc=shape(spin)%xc/area
shape(spin)%yc=shape(spin)%yc/area
shape(spin)%zc=shape(spin)%zc/area
shape(spin)%count=area
! If the tail = the head, the cluster has been completely burned.
! Record the area, and go to the next cluster.
if(area.ge.minsize)then
ngrain=ngrain+1
sumrbar=sumrbar+(float(area))**(.33333)
write(10,*) spin,area
else
small=small+1
end if
if(area.gt.samax) then
samax=area
spinamax=spin
endif
endif
80 enddo
90 enddo
100 enddo
! tabulate results
!
abar=(1.0*m3-lsite)/(1.0*ngrain)
rbar=sumrbar/(1.0*ngrain)
write(*,*)'# of grains= ',ngrain
write(*,*)'# of small grains= ',small
! Return Spins Array to original state
do i=1,mx
do j=1,my
do k=1,mz
spins(i,j,k)=-1*(spins(i,j,k)+Q)
enddo
enddo
enddo
599 continue
! write(4,573)'END'
close(4)
close(10)
deallocate(list_x,list_y,list_z)
return
573 format(a3)
end
!__________________________________________
subroutine unique_id()
! written by A.D. Rollett to ensure each grain has a unique spin ID
! modified by C.G. Roberts 12/06
use global
implicit none
integer::in,jn,kn,is,js,ks
integer::i,j,k,myid
integer*8 lsite,nucl,list(m3),site
integer:: nbor,head,tail,spin,neigh,ot,ot2
integer::numneighs,ii
type(gstruct)::neighbors
logical::exist
! samax is the maximum area, SPINAMAX is its spin
! Initialize variables to zero
write(*,*) 'entering unique_id.f of stat3d_v2.f90'
open(2,file='neighlist.txt',status='replace')
ot=1000
ot2=ot**2
tail=0
head=0
!Lowest spin value given to a grain
! (For C/C++, may need to set to 0, so that 1st Grain ID=0)
! (For Fortran, set myid=1, so that 1st Grain ID=1 ) <-- not working dont use
myid=0
do 100 i=1,mx
do 90 j=1,my
do 80 k=1,mz
nucl=ot2*i+ot*j+k
neighbors%nid=0
neighbors%element=0
neighbors%totalneighs=0
! if the nucleus has been burned previously, or is a pore
! or second phase, go to next nucleus
! Uses spin=0 as a spin ID
if(spins(i,j,k)<0) go to 80
myid=myid+1
! find the spin of the new nucleus, then burn it
! and set the area of the new cluster equal to one
!
spin=spins(i,j,k)
spins(i,j,k)=-1*myid
!
! set the current tail and head position and let 'nucl' be
! the tail
!
tail=tail+1
head=head+1
list(tail)=nucl
! let the tail of the list be the current site, 'site'
! (first pass, site=nucl; later passes, site=next site
! in the current cluster)
50 site=list(tail)
is=int(site/ot2)
js=int(site/ot)-is*ot
ks=int(site-is*ot2-js*ot)
! check all the neighbors 'neigh' of the site: if 'neigh'
! belongs to the cluster, increment the cluster area,
! make 'neigh' the head of the list, and burn 'neigh'
do 60 nbor=1,nbors
call neighs(is,js,ks,nbor,in,jn,kn)
if(spins(in,jn,kn).eq.spin) then
neigh=in*ot2+jn*ot+kn
head=head+1
list(head)=neigh
spins(in,jn,kn)=-1*myid
endif
60 enddo
! If the tail of the list does not equal the head of the list, then:
! sites were added to the cluster in the last pass, so all the sites
! in the cluster have not been checked for neighbors. So, check the
! unchecked site closest to the tail of the list.
if(tail.ne.head) then
tail=tail+1
go to 50
endif
! If the tail = the head, the cluster has been completely burned.
! Record the area, and go to the next cluster.
80 enddo
90 enddo
100 enddo
write(*,*)'Actual # of grains= ',myid
write(*,*)'while Q=', myid-1, 'since spin=0 is accepted'
! Set Q to myid since myid = max(spin value)
Q=myid-1
! Renumbering Spin Array
! The subtraction of 1 causes the lowest GID to be set to 0
! as desired.
do i=1,mx
do j=1,my
do k=1,mz
spins(i,j,k)=abs(spins(i,j,k))-1
enddo
enddo
enddo
return
end subroutine unique_id
!__________________________________________
subroutine unique_id2()
! written by A.D. Rollett to ensure each grain has a unique spin ID
! modified by C.G. Roberts 7/07
! Due to memory constraints the gbarea among grains is measured and outputted to file
! which is subsuquently opened and used in the XML file output subroutine
use global
implicit none
integer::in,jn,kn,is,js,ks
integer::i,j,k,myid
integer*8 lsite,nucl,list(m3),site
integer:: nbor,head,tail,spin,neigh,ot,ot2
integer::numneighs,ii,area
type(gstruct)::neighbors
logical::exist
! samax is the maximum area, SPINAMAX is its spin
! Initialize variables to zero
write(*,*) 'entering unique_id.f part dos of stat3d_v2.f90'
open(2,file='neighlist.txt')
open(3,file='tempvol_unique.txt')
ot=1000
ot2=ot**2
tail=0
head=0
!Lowest spin value given to a grain
! (For C/C++, may need to set to 0, so that 1st Grain ID=0)
! (For Fortran, set myid=1, so that 1st Grain ID=1 ) <-- not working dont use
myid=0
do 100 i=1,mx
do 90 j=1,my
do 80 k=1,mz
nucl=ot2*i+ot*j+k
do ii=1,nset
neighbors%nid(ii)=0
neighbors%element(ii)=0
enddo
neighbors%totalneighs=0
! if the nucleus has been burned previously, or is a pore
! or second phase, go to next nucleus
! Uses spin=0 as a spin ID