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lammps/tools/lmp2cfg/lmp2cfg.f
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lmp2cfg.f
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c----------------------------------------------------------------------
program lammps to cfg
c----------------------------------------------------------------------
*Programming by Jeff Greathouse and Ara Kooser
*Version 1.0 9/1/04
*Version 1.1 4/10/08 by Axel Kohlmeyer
*Sandia National Labs
*Converts LAMMPS atom dump to .cfg files for AtomEye
*This program is provided as is. Please see the README file.
c----------------------------------------------------------------------
implicit none
character*12 inhist,snapshot
character*4 fftype(100),name,ciframe
integer maxatom,maxtype
parameter(maxatom=50000,maxtype=99)
integer i,j,iframe,iframe1,iframe2,jframe
integer natom,iatom,allatom,itype(maxatom)
integer atype(maxtype),ntype,mass(maxtype)
real*8 x(maxatom),y(maxatom),z(maxatom),amass(maxtype)
real*8 xcell,ycell,zcell,upper,lower
c-------Reads in the user input file-------------------------------
read(*,*) allatom
if(allatom.gt.maxatom) then
write(*,*) 'number of total atoms larger than:',maxatom
write(*,*) 'change maxatom and recompile'
STOP
endif
read(*,*) ntype
if(ntype.gt.maxtype) then
write(*,*) 'number of total types larger than:',maxtype
write(*,*) 'change maxtype and recompile'
STOP
endif
read(*,*) inhist
read(*,*) iframe1
read(*,*) iframe2
do 1, i=1, ntype
read(*,*) atype(i)
read(*,*) amass(i)
mass(i)=anint(amass(i))
read(*,*) fftype(i)
1 continue
c-------Lammps output file is 9, reads in lmps header--------------
name=inhist(1:4)
open(9,file=inhist,status='old',form='formatted')
iatom=0
iframe=0
jframe=0
c---------------------------------------------------------------------
c----------This begins the frame by frame reading section-------------
9999 continue
read(9,*,end=999)
read(9,*,end=999)
read(9,*,end=999)
read(9,*,end=999) natom
read(9,*,end=999)
read(9,*,end=999) lower,upper
xcell=upper-lower
read(9,*,end=999) lower,upper
ycell=upper-lower
read(9,*,end=999) lower,upper
zcell=upper-lower
read(9,*,end=999)
C clear data array.
do 400 j=1,allatom
itype(j)=0
x(j)=0.0d0
y(j)=0.0d0
z(j)=0.0d0
400 continue
do 440 j=1,natom
read(9,*,end=999)iatom,itype(iatom),x(iatom),y(iatom),z(iatom)
440 continue
jframe=jframe+1
if(jframe.lt.iframe1)goto 9999
iframe=iframe+1
if(iframe.ge.iframe2) goto 999
c--------------------------------------------------------------------
c-------This section writes each ts to a seperate .cfg file----------
ciframe='.cfg'
write(snapshot,'(i5.5,a4)')iframe,ciframe
open(unit=iframe+20,file=snapshot,status='new',
* form='formatted')
write((iframe+20),'(a22,i7)')'Number of particles = ',natom
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),'(a16)')'A = 1.0 Angstrom'
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),435)'H0(1,1) = ',xcell,' A'
write((iframe+20),'(a14)')'H0(1,2) = 0 A'
write((iframe+20),'(a14)')'H0(1,3) = 0 A'
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),'(a14)')'H0(2,1) = 0 A'
write((iframe+20),435)'H0(2,2) = ',ycell,' A'
write((iframe+20),'(a14)')'H0(2,3) = 0 A'
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),'(a14)')'H0(3,1) = 0 A'
write((iframe+20),'(a14)')'H0(3,2) = 0 A'
write((iframe+20),435)'H0(3,3) = ',zcell,' A'
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),'(a12)')'eta(1,1) = 0'
write((iframe+20),'(a12)')'eta(1,2) = 0'
write((iframe+20),'(a12)')'eta(1,3) = 0'
write((iframe+20),'(a12)')'eta(2,2) = 0'
write((iframe+20),'(a12)')'eta(2,3) = 0'
write((iframe+20),'(a12)')'eta(3,3) = 0'
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),'(a1)')'#'
write((iframe+20),'(a1)')'#'
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),'(a1)')'#'
write((iframe+20),'(a1)')'#'
write((iframe+20),'(a1)')'#'
write((iframe+20),'(a1)')'#'
write((iframe+20),*)
write((iframe+20),'(a1)')'#'
write((iframe+20),'(a1)')'#'
write((iframe+20),'(a1)')'#'
435 format(a11,f10.5,a2)
do 460, j=1,allatom
do 450,i=1,ntype
if(itype(j).eq.atype(i))
* write((iframe+20),445)mass(i),fftype(i),x(j),
* y(j),z(j),' 0',' 0',' 0'
c---445 is the format for writing atom data to .cfg file------------
445 format(i3.3,1x,a2,1x,3f9.6,3a2)
450 continue
460 continue
go to 9999
999 continue
close(9)
end
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