(1a366ff8) · Commits · 郑智淋 / lammps

tools/lmp2cfg/README.txt

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Original line number	Diff line number	Diff line
		@@ -40,6 +40,7 @@ You need to create a user input file. In the examples folder you will find
		an example input script, LAMMPS dump file, and the correct .cfg output.
		The input script reads like this:

		2898 #total number of atoms in system (may be more than in dump)
		7 #number of atom types in your LAMMPS file
		'dump.atom' #name of the LAMMPS dump file, you need the ' '
		1 #first frame

tools/lmp2cfg/examples/00001.cfg

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Original line number	Diff line number	Diff line
		Number of particles = 2898
		#

		A = 1.5 Angstrom
		A = 1.0 Angstrom
		#

		H0(1,1) = 26.05200 A

tools/lmp2cfg/examples/00002.cfg

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Original line number	Diff line number	Diff line
		Number of particles = 2898
		#

		A = 1.5 Angstrom
		A = 1.0 Angstrom
		#

		H0(1,1) = 26.05200 A

tools/lmp2cfg/examples/lmp2cfg_inp.txt

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Original line number	Diff line number	Diff line
		2898
		7
		'dump.atom'
		1

tools/lmp2cfg/lmp2cfg.f

+164 −184

Original line number	Diff line number	Diff line
		@@ -4,49 +4,56 @@ c----------------------------------------------------------------------
		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 real*8 (a-h,o-z)
		implicit none

		character*12 inhist,snapshot
		character*4 fftype(100),name,ciframe

		integer natom,iatom,itype(50000),q
		integer atype(99),itycon,ntype,mass(99)
		integer maxatom,maxtype
		parameter(maxatom=50000,maxtype=99)

		dimension x(50000),y(50000),z(50000)
		dimension amass(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
		c write(,) ntype
		c write(,) inhist
		do 1, i=1, ntype

		do 1, i=1, ntype
		read(,) atype(i)
		read(,) amass(i)
		mass(i)=anint(amass(i))
		read(,) fftype(i)


		c write(,) atype(i)
		c write(,) amass(i)
		c write(,) 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')
		c open(2,status='new',form='formatted')


		iatom=0
		iframe=0
		@@ -56,41 +63,29 @@ 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) xlower,xupper
		read(9,*,end=999) ylower,yupper
		read(9,*,end=999) zlower,zupper
		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)
		50 format(2f12.5)
		xcell=xupper-xlower
		ycell=yupper-ylower
		zcell=zupper-zlower




		1000 format(1x,i5,1x,i2,3f9.5)






		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
		420 read(9,*,end=999)iatom,itype(iatom),x(iatom),y(iatom),z(iatom)


		*23456789\|123456789\|123456789\|123456789\|123456789\|123456789\|123456789\|12




		read(9,*,end=999)iatom,itype(iatom),x(iatom),y(iatom),z(iatom)
		440 continue

		jframe=jframe+1
		@@ -102,16 +97,8 @@ c----------This begins the frame by frame reading section-------------

		c--------------------------------------------------------------------
		c-------This section writes each ts to a seperate .cfg file----------

		c ciframe=char(iframe)
		c snapshot(iframe)=name//ciframe//'.cfg'
		c write(,)ciframe

		c write(snapshot,'("Cfgs/",i7.7,".cfg")') iframe
		ciframe='.cfg'
		c write(,)ciframe
		write(snapshot,'(i5.5,a4)')iframe,ciframe
		c write(,)snapshot
		open(unit=iframe+20,file=snapshot,status='new',
		* form='formatted')

		@@ -159,26 +146,19 @@ c write(,)snapshot

		435 format(a11,f10.5,a2)

		do 460, j=1,natom

		do 460, j=1,allatom
		do 450,i=1,ntype
		c write(,)i,amass(i),fftype(i)
		c write(,)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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