Commit 5b94e00a authored by duy42's avatar duy42

sync

parent 525bdc38
module ceramic_type
use checkbox
!use IFPORT
use IFPORT
implicit none
type ceramic
integer :: n_atoms
......
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......@@ -12,7 +12,7 @@
# ------------------Macro-Defs---------------------
F90=ifort -O3 -fopenmp
F90=gfortran
#F90=gfortran
LIBS=-L../Libraries
# -------------------End-macro-Defs---------------------------
......
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......@@ -206,11 +206,11 @@ contains
do j=1,this%mers(i)%n_mer_atoms
if( this%mers(i)%symbol(j) .eq. 'C ') then
! this%mers(i)%atype(j) = 1
this%mers(i)%mass(j) = 12.0
this%mers(i)%mass(j) = 12.011
end if
if( this%mers(i)%symbol(j) .eq. 'H ') then
! this%mers(i)%atype(j) = 2
this%mers(i)%mass(j) = 1.0
this%mers(i)%mass(j) = 1.008
end if
if( this%mers(i)%symbol(j) .eq. 'O ') then
!this%mers(i)%atype(j) = 3
......@@ -228,6 +228,10 @@ contains
!this%mers(i)%atype(j) = 6
this%mers(i)%mass(j) = 32.0
end if
if( this%mers(i)%symbol(j) .eq. 'F') then
!this%mers(i)%atype(j) = 6
this%mers(i)%mass(j) = 18.998
end if
end do
end do
iostat=0
......
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......@@ -509,7 +509,7 @@ end if
write(146,*) 'H ',chains(i)%head(:)
write(147,205)'HETATM',cnt,'H ','','','',chains(i)%head(:),'H ',0,0,0.0
printedatoms(cnt)%symbol='H '
printedatoms(cnt)%mass=1.0
printedatoms(cnt)%mass=1.008
printedatoms(cnt)%atomtype=base_mers(chains(i)%mer_id)%htype
printedatoms(cnt)%charge=base_mers(chains(i)%mer_id)%headcharge
printedatoms(cnt)%coord=chains(i)%head(:)
......
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