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one_event.f90
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one_event.f90
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program one_event
use routines
use f90nautyinterf
implicit none
integer :: nevt, i, k, u, m,mm,j,ii,jj
integer :: ev_init_nat, ev_final_nat
integer, allocatable :: ev_init_typ(:), ev_final_typ(:)
real, allocatable :: ev_init_coord(:,:), ev_final_coord(:,:)
real, allocatable :: ev_init_coord_ordered(:,:), ev_final_coord_ordered(:,:)
integer, allocatable :: connect(:,:), lab(:), color(:)
integer, allocatable :: global_from_sorted_color(:), sorted_from_global_color(:)
real, allocatable :: color_cutoff(:,:)
integer :: hash_val1, hash_val2, hash_val3, kart_hash, ev_init_nb
real, dimension(3,3) :: bases
real, dimension(3) :: COM, mu, sigma
integer, dimension(3) :: basis_indeces
real, allocatable :: A(:,:), ev_init_map(:,:)
integer, allocatable :: B(:), ev_init_map_indices(:), ev_init_map_types(:)
real :: proj,proj2,n1n2,nunm,dum, dij, prob
real :: theta, phi, Rcut
real, dimension(3) :: vec
real :: neigh(12,3)
real :: theta1, theta2, theta3
real :: sum1, sum2, sum3, dist, pen_depth
integer, allocatable :: Amatrix(:,:)
integer :: nn
real, dimension(8) :: MMM
character(10) :: ev_tag
integer :: event_fd, ordered_fd
real, dimension(9) :: arr
real, allocatable :: projs(:,:)
real, allocatable :: pen_depths(:)
integer :: ntyp, maxtyp
real, dimension(2,3) :: P, L
logical :: eq
event_fd = 5
ordered_fd = 666
! open(unit=event_fd,file='events.in',status='old')
open(unit=ordered_fd,file='ordered_events11.dat',status='replace',action='write')
call set_color_cutoff(color_cutoff)
Rcut = 2.0
!! for each event create connectivity matrix, fill color, generate hash, get basis
call get_nevt(event_fd,nevt)
write(ordered_fd,*) nevt
!! write important discoveries to the ordered_events.dat file (unit=666)
DO i = 1,nevt
write(*,*) repeat('>',60)
write(*,*) ' event number',i,'of',nevt
write(*,*) repeat('<',60)
! read event
call get_ev_coord(event_fd,i,ntyp,ev_init_nat,ev_init_typ,ev_init_coord,&
ev_final_nat,ev_final_typ,ev_final_coord,prob)
write(*,*) 'read ntyp from event',ntyp
! write(*,*) 'ev tag', i
! write(*,*) 'ev init nat', ev_init_nat
! write(*,*) 'ev init typ', ev_init_typ
! write(*,*) 'event init coords'
! do k = 1, ev_init_nat
! write(*,*) ev_init_typ(k), (ev_init_coord(k,j),j=1,3)
! end do
!! write the event tag
write(ev_tag,'(I8)') i
write(ordered_fd,*) '@',trim(adjustl(ev_tag))
!! write the probability of this event
write(ordered_fd,*) prob
!! map the event around the first(!!) vector
call map_site(1,Rcut,ev_init_coord,ev_init_typ,ev_init_map,ev_init_map_types,ev_init_map_indices,ev_init_nb)
write(*,*) 'event map'
do k = 1,ev_init_nb
write(*,*) ev_init_map_types(k), (ev_init_map(k,j),j=1,3)
end do
! write(*,*)
write(*,*) 'typs before conn;',ev_init_map_types
!! make the connectivity, this will overwrite ntyp
call make_connectivity(ev_init_nb,ev_init_map,ev_init_map_types,color_cutoff,connect,lab,&
color,ntyp,maxtyp,sorted_from_global_color)
write(*,*) 'typs after conn;',ev_init_map_types
write(*,*) 'event map after connect (possibly wrong?)'
do k = 1,ev_init_nb
write(*,*) ev_init_map_types(k),(ev_init_map(k,j),j=1,3)
end do
write(*,*) "connect",size(connect,1)
do ii=1, ev_init_nb
write(*,"(15i4)") (connect(ii,jj), jj=1,ev_init_nb)
enddo
hash_val1=0
hash_val2=0
hash_val3=0
write(*,*) 'lab going into hash'
do k = 1, size(lab)
write(*,*) lab(k)
end do
call c_ffnautyex1_sestic(ev_init_nb, connect,lab,color,ev_init_map_types, hash_val1,hash_val2,hash_val3)
write(*,*) 'lab out of hash'
do k = 1, size(lab)
write(*,*) lab(k)
end do
write(*,*) 'sorted_from_global'
do k = 1, size(lab)
write(*,*) sorted_from_global_color(k)
end do
write(*,*) 'event map after hash (possibly wrong?)'
do k = 1,ev_init_nb
write(*,*) ev_init_map_types(k),(ev_init_map(k,j),j=1,3)
end do
call sort_to_order_typ(ev_init_nb,ev_init_map_types,sorted_from_global_color)
!! call sort_to_order_typ(nat,types,sorted_from_global_color)
write(*,*) 'event map after sort_typ (possibly wrong?)'
do k = 1,ev_init_nb
write(*,*) ev_init_map_types(k),(ev_init_map(k,j),j=1,3)
end do
deallocate(sorted_from_global_color)
kart_hash= modulo (modulo (hash_val1,104729)+ modulo(hash_val2, 15485863)+ &
modulo(hash_val3, 882377) - 1, 1299709)+1
write(*,*) "hash",kart_hash
write(*,*)
!! write the hash
write(ordered_fd,*) kart_hash
write(*,*) 'canon order is'
do k=1,ev_init_nb
lab(k) = lab(k) + 1
write(*,*) lab(k)
end do
! do k = 1, ev_init_nb
! write(*,*) ev_init_map_types(k)
! end do
! call sort_to_canon(ev_init_nb,ev_init_map,ev_init_map_types,lab)
write(*,*) 'event map in canon'
do k = 1,ev_init_nb
write(*,*) ev_init_map_types(lab(k)), (ev_init_map(lab(k),j),j=1,3)
end do
write(*,*)
neigh(:,:) = 0.0
write(*,*) 'neighbour matrix'
! call find_neighbour_matrix(ev_init_map,connect,lab,neigh)
call find_neighbour_matrix(ev_init_map,connect,ev_init_map_types,neigh)
do k = 1,12
write(*,*) neigh(k,:)
end do
! call get_angle(neigh(1,:),neigh(3,:),theta)
! write(*,*) 'angle neigh1, neigh3',theta
! call get_angle(neigh(3,:),neigh(1,:),theta)
! write(*,*) 'angle neigh3, neigh1',theta
! write(*,*) "connect in canon"
! do k=1, ev_init_nb
! write(*,"(15i4)") (connect(lab(k),j), j=1,ev_init_nb)
! enddo
write(*,*) 'pssbl_basis'
nn = sum(connect(1,:))
! call pssbl_basis(ev_init_map,neigh,nn,lab,Amatrix)
call pssbl_basis(ev_init_map,neigh,nn,ev_init_map_types,Amatrix)
write(*,*) 'Amatrix'
do k = 1,nn
write(*,*) Amatrix(k,:)
end do
bases(1,:) = neigh(1,:)
bases(1,:) = bases(1,:)/norm(bases(1,:))
!! store indeces of the first appearances for second basis vectors in B
allocate(B(1:nn))
B(:)= maxloc(Amatrix,2) ! search max value in rows of Amatrix, and track idx of first appear
bases(2,:) = neigh(B(1),:)
bases(2,:) = bases(2,:)/norm(bases(2,:))
bases(3,:) = cross( bases(1,:),bases(2,:) )
bases(3,:) = bases(3,:)/norm(bases(3,:))
write(*,*) 'bases'
do k = 1, 3
write(*,*) bases(k,:)
end do
write(*,*) 'event in basis'
do k = 1, ev_init_nb
call cart_to_crist(ev_init_map((k),:), bases)
write(*,*) ev_init_map_types((k)), ev_init_map((k),:)
end do
sum1 = 0.0
sum2 = 0.0
sum3 = 0.0
pen_depth = 10.0
do k = 1, ev_init_nb
dist = ev_init_map(k,1)**2 + ev_init_map(k,2)**2 + ev_init_map(k,3)**2
dist = sqrt(dist)
! write(*,*) dist
sum1 = sum1 + ev_init_map(k,1)*exp(- dist/pen_depth)
sum2 = sum2 + ev_init_map(k,2)*exp(- dist/pen_depth)
sum3 = sum3 + ev_init_map(k,3)*exp(- dist/pen_depth)
end do
write(*,*) 'manual disp',sum1,sum2,sum3
call stdev(ev_init_map(:,1),sum1,sum2)
write(*,*) 'mean on x',sum1,'sigma on x',sum2
call stdev(ev_init_map(:,2),sum1,sum2)
write(*,*) 'mean on y',sum1,'sigma on y',sum2
call stdev(ev_init_map(:,3),sum1,sum2)
write(*,*) 'mean on z',sum1,'sigma on z',sum2
write(*,*) 'projections resolved by color'
do k = 1,ev_init_nb
call crist_to_cart(ev_init_map(k,:),bases)
end do
allocate(projs(1:maxtyp,1:3))
allocate(pen_depths(1:maxtyp))
do k = 1 , maxtyp
pen_depths(k) = 10.0
end do
! call projection(maxtyp,ev_init_map_types,ev_init_map,pen_depths,projs)
call projection_new(maxtyp,ev_init_map_types,ev_init_map,bases,pen_depths,projs)
write(ordered_fd,*) 'maxtyp',maxtyp
do k = 1, maxtyp
write(ordered_fd,*) k, projs(k,:)
write(*,*) k, projs(k,:)
end do
! write(*,*) 'disp',sum(ev_init_map,1)
! write(ordered_fd,*) sum(ev_init_map,1)
write(ordered_fd,*) ev_init_nb
do k = 1, ev_init_nb
write(ordered_fd,*) ev_init_map_types(k), ev_init_map((k),:)
end do
deallocate(B)
deallocate(projs)
deallocate(pen_depths)
write(*,*)
END DO
!P(1,1) = 1.0
!P(1,2) = 1.0
!P(1,3) = 1.0
!P(2,1) = 1.0
!P(2,2) = 1.0
!P(2,3) = 1.0
!L(1,1) = 1.0
!L(1,2) = 1.0
!L(1,3) = 1.0
!L(2,1) = 1.0
!L(2,2) = 1.0
!L(2,3) = 1.0002
!call compare_array(P,L,1e-4,eq)
end program one_event