From d348e525e8ef62c3a8a6a3ad214f423af2c7b8ca Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 25 Jul 2013 22:59:29 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10378
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 tools/polybond/Manual.pdf  |  Bin 0 -> 92552 bytes
 tools/polybond/README      |   12 +
 tools/polybond/lmpsdata.py | 1945 ++++++++++++++++++++++++++++++++++++
 3 files changed, 1957 insertions(+)
 create mode 100644 tools/polybond/Manual.pdf
 create mode 100644 tools/polybond/README
 create mode 100644 tools/polybond/lmpsdata.py

diff --git a/tools/polybond/Manual.pdf b/tools/polybond/Manual.pdf
new file mode 100644
index 0000000000000000000000000000000000000000..4c5db6025a2007536416d209830ecf4a3c240dd1
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diff --git a/tools/polybond/README b/tools/polybond/README
new file mode 100644
index 0000000000..7149103d12
--- /dev/null
+++ b/tools/polybond/README
@@ -0,0 +1,12 @@
+25 July 2013
+
+This directory contains a Python-based tool for performing
+"programmable polymer bonding".  The Python file lmpsdata.py provides a
+"Lmpsdata" class with various methods which can be invoked by a
+user-written Python script to create data files with complex bonding
+topologies.
+
+See the Manual.pdf for details and example scripts.
+
+This tool and the manual was written by Zachary Kraus at Georgia Tech.
+He can be contacted at this email address: zachkraus at gatech.edu.
diff --git a/tools/polybond/lmpsdata.py b/tools/polybond/lmpsdata.py
new file mode 100644
index 0000000000..36cd6a0aa3
--- /dev/null
+++ b/tools/polybond/lmpsdata.py
@@ -0,0 +1,1945 @@
+#
+#
+#	lmpsdata.py
+#
+#	For reading, writing and manipulating lammps data files
+# 	For calculation of certain properities using lammps data files
+# 	For creating VMD input text files using lammps data files
+#	All x,y,z calculations assume the information includes image flags
+
+class Lmpsdata:
+	def __init__(self,file,atomtype):
+		"""initiates lammps data structures"""
+		self.atomtype=atomtype		
+		self.keywords=[]
+		self.atoms=[]
+		self.angles=[]
+		self.bonds=[]
+		self.dihedrals=[]
+		self.dipoles=[]
+		self.impropers=[]
+		self.masses=[]
+		self.shapes=[]
+		self.velocities=[]
+		self.anglecoef=[]
+		self.bondcoef=[]
+		self.dihedralcoef=[]
+		self.impropercoef=[]
+		self.paircoef=[]
+		self.read(file)
+
+	def read(self,file):
+		"""Reads in lammps data file
+		Skips the first line of the file (Comment line)
+		First reads the header portion of the file (sectflag=1)
+			blank lines are skipped
+			header keywords delineate an assignment
+			if no header keyword is found, body portion begins
+		Second reads the body portion of the file (sectflag=2)
+			first line of a section has only a keyword
+			next line is skipped 
+			remaining lines contain values
+			a blank line signifies the end of that section
+			if no value is listed on a line than a keyword must be used
+		File is read until the end
+		The keywords read in are stored in self.keywords"""
+		if file=='':
+			print 'no file is given. Will have to build keywords and class structures manually'
+			return
+		sectflag=1
+		f=open(file,'r')
+		f.readline()
+		for line in f:
+			row=line.split()
+			if sectflag==1:
+				if len(row)==0:
+					#skip line the line is blank
+					pass
+				elif len(row)==1:
+					# Set Sectflag to 2, assume line is a keyword
+					sectflag=2
+					checkkey=1 #ensures keyword will be checked in body portion
+					keyword=row 
+				elif len(row)==2:
+					if row[1]=='atoms':
+						self.atomnum=row[0]
+						self.keywords.append('atoms')
+					elif row[1]=='bonds':
+						self.bondnum=row[0]
+						self.keywords.append('bonds')
+					elif row[1]=='angles':
+						self.anglenum=row[0]
+						self.keywords.append('angles')
+					elif row[1]=='dihedrals':
+						self.dihedralnum=row[0]
+						self.keywords.append('dihedrals')
+					elif row[1]=='impropers':
+						self.impropernum=row[0]
+						self.keywords.append('impropers')
+					else:
+						# Set Sectflag to 2, assume line is a keyword
+						sectflag=2
+						checkkey=1 #ensures keyword will be checked in body portion
+						keyword=row					
+				elif len(row)==3:
+					if row[1]=='atom' and row[2]=='types':
+						self.atomtypenum=row[0]
+						self.keywords.append('atom types')
+					elif row[1]=='bond' and row[2]=='types':
+						self.bondtypenum=row[0]
+						self.keywords.append('bond types')
+					elif row[1]=='angle' and row[2]=='types':
+						self.angletypenum=row[0]
+						self.keywords.append('angle types')
+					elif row[1]=='dihedral' and row[2]=='types':
+						self.dihedraltypenum=row[0]
+						self.keywords.append('dihedral types')
+					elif row[1]=='improper' and row[2]=='types':
+						self.impropertypenum=row[0]
+						self.keywords.append('improper types')
+					else:
+						# Set Sectflag to 2, assume line is a keyword
+						sectflag=2
+						checkkey=1 #ensures keyword will be checked in body portion
+						keyword=row
+				elif len(row)==4:
+					if row[2]=='xlo' and row[3]=='xhi':
+						self.xdimension=[row[0], row[1]]
+						self.keywords.append('xlo xhi')
+					elif row[2]=='ylo' and row[3]=='yhi':
+						self.ydimension=[row[0], row[1]]
+						self.keywords.append('ylo yhi')
+					elif row[2]=='zlo' and row[3]=='zhi':
+						self.zdimension=[row[0], row[1]]
+						self.keywords.append('zlo zhi')
+					else:
+						# Set Sectflag to 2, assume line is a keyword
+						sectflag=2
+						checkkey=1 #ensures keyword will be checked in body portion
+						keyword=row
+				elif len(row)==5:
+					if row[1]=='extra' and row[2]=='bond' and row[3]=='per' and row[4]=='atom':
+						self.extrabonds=row[0]
+						self.keywords.append('extra bond per atom')
+					else:
+						# Set Sectflag to 2, assume line is a keyword
+						sectflag=2
+						checkkey=1 #ensures keyword will be checked in body portion
+						keyword=row
+				elif len(row)==6:
+					if row[3]=='xy' and row[4]=='xz' and row[5]=='yz':
+						self.tilt=[row[0], row[1], row[2]]
+						self.keywords.append('xy xz yz')
+					else:
+						# Set Sectflag to 2, assume line is a keyword
+						sectflag=2
+						checkkey=1 #ensures keyword will be checked in body portion
+						keyword=row
+				else:
+					# set sectflag to 2, assume line is a keyword
+					sectflag=2
+					checkkey=1 #ensures keyword will be checked in body portion
+					keyword=row				
+			elif sectflag==2:
+				if checkkey==1:
+					if len(keyword)==1:
+						if keyword[0]=='Atoms' or keyword[0]=='Velocities' or keyword[0]=='Masses' or\
+						keyword[0]=='Shapes' or keyword[0]=='Dipoles' or keyword[0]=='Bonds' or\
+						keyword[0]=='Angles' or keyword[0]=='Dihedrals' or keyword[0]=='Impropers':
+							bodyflag=1
+							blanknum=0							
+							self.keywords.append(keyword[0])
+							checkkey=0
+						else:
+							bodyflag=0
+							checkkey=0
+					elif len(keyword)==2:
+						if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\
+						row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included
+							bodyflag=1
+							blanknum=0							
+							self.keywords.append('{0} {1}'.format(keyword[0],keyword[1]))
+							checkkey=0
+						else:
+							bodyflag=0
+							checkkey=0
+					else:
+						#egnore line and set bodyflag=0
+						bodyflag=0
+						checkkey=0					
+				if bodyflag==0: #bodyflag 0 means no body keyword has been found
+					if len(row)==1:
+						if row[0]=='Atoms' or row[0]=='Velocities' or row[0]=='Masses' or\
+						row[0]=='Shapes' or row[0]=='Dipoles' or row[0]=='Bonds' or\
+						row[0]=='Angles' or row[0]=='Dihedrals' or row[0]=='Impropers': 
+							bodyflag=1
+							blanknum=0
+							keyword=row
+							self.keywords.append(keyword[0])
+						else:
+							#egnore line
+							pass
+					elif len(row)==2:
+						if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\
+						row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included	
+							bodyflag=1
+							blanknum=0
+							keyword=row
+							self.keywords.append('{0} {1}'.format(keyword[0],keyword[1]))
+						else:
+							#egnore line
+							pass
+					else:
+						#egnore line
+						pass
+				elif bodyflag==1: #currently assumes 1 or more blank lines are between body data keywords
+					if len(row)==0:
+						blanknum+=1
+						if blanknum>1:
+							bodyflag=0
+					elif len(keyword)==1:
+						if keyword[0]=='Atoms':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.atoms.append(row)
+						elif keyword[0]=='Velocities':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.velocities.append(row)
+						elif keyword[0]=='Masses':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.masses.append(row)
+						elif keyword[0]=='Shapes':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.shapes.append(row)
+						elif keyword[0]=='Dipoles':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.dipoles.append(row)
+						elif keyword[0]=='Bonds':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.bonds.append(row)
+						elif keyword[0]=='Angles':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.angles.append(row)
+						elif keyword[0]=='Dihedrals':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.dihedrals.append(row)
+						elif keyword[0]=='Impropers':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.impropers.append(row)
+						else:
+							#egnore line and change bodyflag to 0
+							bodyflag=0
+					elif len(keyword)==2:
+						if keyword[0]=='Pair' and keyword[1]=='Coeffs':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.paircoef.append(row)
+						elif keyword[0]=='Bond' and keyword[1]=='Coeffs':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.bondcoef.append(row)
+						elif keyword[0]=='Angle' and keyword[1]=='Coeffs':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.anglecoef.append(row)
+						elif keyword[0]=='Dihedral' and keyword[1]=='Coeffs':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.dihedralcoef.append(row)
+						elif keyword[0]=='Improper' and keyword[1]=='Coeffs':
+							try:
+								int(row[0])
+							except ValueError:
+								 keyword=row
+								 checkkey=1
+							else:
+								self.impropercoef.append(row)
+						else:
+							#egnore line and change bodyflag to 0
+							bodyflag=0
+					else:
+						#egnore line and change bodyflag to 0
+						bodyflag=0
+		f.close()
+										
+	def write(self,file,modflag):
+		"""Write lammps data files using the lammps keywords and lammpsdata structures
+		writes first line of the file as a Comment line
+		if no modifications to any of the lammpsdata structures (modflag=0)
+			Use Keywords to write lammpsdata structures directly 
+		if modifications to any of the lammpsdata structures (modflag=1)
+			Key Lammpsdata structures like atom numbers, coeficient numbers
+			need to be modified to match the other modified lammpsdata structures
+			This section will still use the keywords to write lammpsdata structures.
+		For all modflags, the code will write data to the file until all of the
+		keyword's data structures have been finished writing. 
+		The keywords are stored in self.keywords"""
+		f=open(file,'w')
+		f.write('polymer data file\n')
+		for row in self.keywords:
+			if row=='atoms':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.atomnum,row)) 
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.atoms),row))
+			elif row=='bonds':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.bondnum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.bonds),row))
+			elif row=='angles':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.anglenum,row)) 
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.angles),row)) 
+			elif row=='dihedrals':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.dihedralnum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.dihedrals),row))
+			elif row=='impropers':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.impropernum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.impropers),row))
+			elif row=='atom types':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.atomtypenum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.masses),row))
+			elif row=='bond types':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.bondtypenum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.bondcoef),row))
+			elif row=='angle types':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.angletypenum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.anglecoef),row))
+			elif row=='dihedral types':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.dihedraltypenum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.dihedralcoef),row))
+			elif row=='improper types':
+				if modflag==0:
+					f.write('{0} {1}\n'.format(self.impropertypenum,row))
+				elif modflag==1:
+					f.write('{0} {1}\n'.format(len(self.impropercoef),row))
+			elif row=='xlo xhi':
+				f.write('{0} {1} {2}\n'.format(self.xdimension[0],self.xdimension[1],row))
+			elif row=='ylo yhi':
+				f.write('{0} {1} {2}\n'.format(self.ydimension[0],self.ydimension[1],row))
+			elif row=='zlo zhi':
+				f.write('{0} {1} {2}\n'.format(self.zdimension[0],self.zdimension[1],row))
+			elif row=='extra bond per atom':
+				f.write('{0} {1}\n'.format(self.extrabonds,row))
+			elif row=='xy xz yz':
+				f.write('{0} {1} {2} {3}\n'.format(self.tilt[0],self.tilt[1],self.tilt[2],row))
+			elif row=='Atoms':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.atoms:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Velocities':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.velocities:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Masses':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.masses:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Shapes':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.shapes:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Dipoles':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.dipoles:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Bonds':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.bonds:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Angles':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.angles:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Dihedrals':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.dihedrals:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+			elif row=='Impropers':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.impropers:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Pair Coeffs':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.paircoef:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Bond Coeffs':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.bondcoef:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Angle Coeffs':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.anglecoef:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Dihedral Coeffs':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.dihedralcoef:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			elif row=='Improper Coeffs':
+				f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords
+				f.write('\n')  #new line between body keyword and body data
+				for line in self.impropercoef:
+					f.write('\n') #creates a new line for adding body data
+					for item in line:
+						f.write(' {0}'.format(item)) #adds in each peice of body data with space imbetween
+				f.write('\n') #allows space to be added between the end of body data and a new keyword
+			else:
+				pass
+		f.close()
+		
+	def atomorder(self):
+		"""Takes self.atoms and organizes the atom id from least to greatest.
+		If the atom ids are allready ordered this algorithm will do nothing."""
+		current=range(len(self.atoms[0])) # initialize current [assumes self.atoms coloumn #'s does not change]
+		for i in range(1,len(self.atoms)): #when i=0, self.atoms will not change; therefore its skipped 
+			for k in range(len(self.atoms[i])):
+				current[k]=self.atoms[i][k]
+			for j in range(i-1,-1,-1):
+				for k in range(len(self.atoms[j])):
+					self.atoms[j+1][k]=self.atoms[j][k]
+				if int(current[0]) > int(self.atoms[j][0]):
+					for k in range(len(current)):
+						self.atoms[j+1][k]=current[k]
+					break
+				elif j==0:
+					for k in range(len(current)):
+						self.atoms[j][k]=current[k]
+					#dont need a break here because this is the last j value in the for loop	
+	
+	def addatoms(self, atoms, retlist=False):
+		"""Appends atoms to self.atoms. Assumes atoms are written in the correct atomtype format.
+		Change added atom numbers in self.atoms so self.atoms will be in increasing sequential order.
+		If retlist is True return a list of the modified atom numbers otherwise exit."""
+		initpos=len(self.atoms) #Store index of first appended atoms
+		for item in atoms:
+			self.atoms.append(range(len(item))) #initializing spots for the new atoms to go
+		numberchange=[] #initiate number change where the changed atom numbers will be stored
+		count=0
+		for i in range(initpos,len(self.atoms)):
+			for j in range(len(self.atoms[i])):
+				if j==0:
+					self.atoms[i][0]=str(i+1)
+					numberchange.append(str(i+1))
+				else:
+					self.atoms[i][j]=atoms[count][j]
+			count+=1
+		if retlist: return numberchange
+		else: return #need to redo this algorithm so their is no referencing going on.
+
+	def adddata(self,data,keyword):
+		"""Adds data to a keyword's existing data structure
+		All body keywords are viable except Atoms which has its own method
+		All header keywords will do nothing in this algrorithm because they have their own algorithm
+		changes the body id number so id numbers will be in sequential order""" 
+		if keyword=='Velocities':
+			pos=len(self.velocities)
+			for item in data:
+				self.velocities.append(item) #adds data to existing data structure
+				self.velocities[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Masses':
+			pos=len(self.masses)
+			for item in data:
+				self.masses.append(item) #adds data to existing data structure
+				self.masses[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Shapes':
+			pos=len(self.shapes)
+			for item in data:
+				self.shapes.append(item) #adds data to existing data structure
+				self.shapes[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Dipoles':
+			pos=len(self.dipoles)
+			for item in data:
+				self.dipoles.append(item) #adds data to existing data structure
+				self.dipoles[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Bonds':
+			pos=len(self.bonds)
+			for item in data:
+				self.bonds.append(item) #adds data to existing data structure
+				self.bonds[pos][0]=str(pos+1)
+				pos+=1
+		elif keyword=='Angles':
+			pos=len(self.angles)
+			for item in data:
+				self.angles.append(item) #adds data to existing data structure
+				self.angles[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Dihedrals':
+			pos=len(self.dihedrals)
+			for item in data:
+				self.dihedrals.append(item) #adds data to existing data structure
+				self.dihedrals[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Impropers':
+			pos=len(self.impropers)
+			for item in data:
+				self.impropers.append(item) #adds data to existing data structure
+				self.impropers[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Pair Coeffs':
+			pos=len(self.paircoef)
+			for item in data:
+				self.paircoef.append(item) #adds data to existing data structure
+				self.paircoef[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Bond Coeffs':
+			pos=len(self.bondcoef)
+			for item in data:
+				self.bondcoef.append(item) #adds data to existing data structure
+				self.bondcoef[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Angle Coeffs':
+			pos=len(self.anglecoef)
+			for item in data:
+				self.anglecoef.append(item) #adds data to existing data structure
+				self.anglecoef[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Dihedral Coeffs':
+			pos=len(self.dihedralcoef)
+			for item in data:
+				self.dihedralcoef.append(item) #adds data to existing data structure
+				self.dihedralcoef[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+		elif keyword=='Improper Coeffs':
+			pos=len(self.impropercoef)
+			for item in data:
+				self.impropercoef.append(item) #adds data to existing data structure
+				self.impropercoef[pos][0]=str(pos+1) #changing body id number
+				pos+=1
+	
+#	def modifiydata(data,keyword): Will not implement 
+#	"""for modifying header data"""
+
+	def changeatomnum(self,data,originalatoms,atomchanges,vflag=False):
+		"""Takes data which contains atom ids 
+		and alters those ids from the original atom id system in originalatoms 
+		to the new atom id system in atomchanges."""
+		#set up boolean array to match the size of data and with all True values
+#		print atomchanges
+		array=booleanarray(len(data),len(data[0]),True)
+#		print originalatoms
+		if vflag: # for changing atomnumbers for velocities
+			for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges
+				if originalatoms[i][0]==atomchanges[i]: continue
+				for j in range(len(data)):
+					for k in range(1):
+						if data[j][k]==originalatoms[i][0]: #checks if the atom id in data
+						#matches the atom id in origianalatoms
+ 							if array.getelement(j,k): #if the boolean array is true
+								#set the boolean array to False and 
+								#change the atom id in data to atomchanges
+								array.setelement(j,k,False)
+								data[j][k]=atomchanges[i]
+								break
+								#the change of boolean array to False insures
+								#the atom id in data will only be changed once.
+		else: # for changing atom numbers for everything else
+			for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges
+				if originalatoms[i][0]==atomchanges[i]: continue
+				for j in range(len(data)):
+					for k in range(2,len(data[j])):
+						if data[j][k]==originalatoms[i][0]: #checks if the atom id in data
+						#matches the atom id in origianalatoms
+ 							if array.getelement(j,k): #if the boolean array is true
+								#set the boolean array to False and 
+								#change the atom id in data to atomchanges
+								array.setelement(j,k,False)
+								data[j][k]=atomchanges[i]
+								break
+								#the change of boolean array to False insures
+								#the atom id in data will only be changed once.
+#		print data
+		return data
+
+	def deletebodydata(self,keyword):
+		"""Changes a keyword's class data structure to an empty structure"""
+		if keyword=='Velocities':
+			self.velocities=[]
+		elif keyword=='Masses':
+			self.masses=[]
+		elif keyword=='Shapes':
+			self.shapes=[]
+		elif keyword=='Dipoles':
+			self.dipoles=[]
+		elif keyword=='Bonds':
+			self.bonds=[]
+		elif keyword=='Angles':
+			self.angles=[]
+		elif keyword=='Dihedrals':
+			self.dihedrals=[]
+		elif keyword=='Impropers':
+			self.impropers=[]
+		elif keyword=='Pair Coeffs':
+			self.paircoef=[]
+		elif keyword=='Bond Coeffs':
+			self.bondcoef=[]
+		elif keyword=='Angle Coeffs':
+			self.anglecoef=[]
+		elif keyword=='Dihedral Coeffs':
+			self.dihedralcoef=[]
+		elif keyword=='Improper Coeffs':
+			self.impropercoef=[]
+		elif keyword=='Atoms':
+			self.atoms=[]
+
+	def extractmolecules(self,molecule):
+		"""Takes the variable molecule and
+		extracts the individual molecules' data back into lmpsdata.
+		This extraction takes place through a 4 step process.
+		Step 1: Use a molecule's keywords to alter the lmpsdata data structures to empty.
+				To acomplish this procedure use the lmpsdata method deletebodydata.
+		Step 2: Add the molecules' atoms to lmpsdata's atoms using the method addatoms.
+				Return a list of atom id changes for each molecule.
+		Step 3: Utilize each molecules list of atom id changes to change their data's atom id numbers.
+				Uses changeatomnum and returns the altered molecule's data.
+		Step 4: Add the altered molecules' data to lmpsdata's data using the method adddata"""
+		#Use molecule index 0's keyword to change the equivalent lmpsdata structures to empty
+		print 'extracting the molecules back to data'
+		for keyword in molecule[0].keywords: # step 1
+			self.deletebodydata(keyword)
+		atomchanges=[] #initializing step 2
+		for i in range(len(molecule)): # step 2
+			atomchanges.append(self.addatoms(molecule[i].atoms,True))
+		for i in range(len(molecule)): # step 3
+			for keyword in molecule[i].keywords:
+				if keyword=='Angles':
+					molecule[i].angles=self.changeatomnum(molecule[i].angles,molecule[i].atoms,atomchanges[i])						
+				if keyword=='Bonds':
+					molecule[i].bonds=self.changeatomnum(molecule[i].bonds,molecule[i].atoms,atomchanges[i])						
+				elif keyword=='Dihedrals':
+					molecule[i].dihedrals=self.changeatomnum(molecule[i].dihedrals,molecule[i].atoms,atomchanges[i])
+				elif keyword=='Velocities':
+					molecule[i].velocities=self.changeatomnum(molecule[i].velocities,molecule[i].atoms,atomchanges[i],True)
+				elif keyword=='Impropers':
+					molecule[i].impropers=self.changeatomnum(molecule[i].impropers,molecule[i].atoms,atomchanges[i])				
+		for i in range(len(molecule)): # step 4
+			for keyword in molecule[i].keywords:
+				if keyword=='Angles':
+					self.adddata(molecule[i].angles,keyword)					
+				elif keyword=='Bonds':
+					self.adddata(molecule[i].bonds,keyword)						
+				elif keyword=='Dihedrals':
+					self.adddata(molecule[i].dihedrals,keyword)
+				elif keyword=='Velocities':
+					self.adddata(molecule[i].velocities,keyword)
+				elif keyword=='Impropers':
+					self.adddata(molecule[i].impropers,keyword)
+				
+	def density(self,ringsize,init,final,file=' '):
+		"""Create spherical shells from the initial radius to the final radius
+		The spherical shell's thickness is defined by ringsize
+		Calculate the mass of particles within each spherical shell
+		Calculate the volume of each spherical shell
+		Then calculate the density in each spherical shell
+		Current code is written with the assumption the spheres are centered around the origin
+		If a file is listed place the results in the variable file otherwise return the results
+		The distance calculations are written assuming image flags are in the data file"""
+		rho=[]
+		r=[init] #initial radius to examine
+		radius=init+ringsize 
+		while radius<final: #finding the rest of the radii to examine 
+			r.append(radius)
+			radius+=ringsize			
+		for radius in r:
+			volume=4.0/3.0*3.1416*((radius+ringsize)**3 - radius**3)
+			mass=0.0
+			for row in self.atoms:
+				if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\
+				self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\
+				self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\
+				self.atomtype=='peri':
+					l=len(row)-1
+					dist=float(row[l-3])**2+float(row[l-4])**2+float(row[l-5])**2
+					if dist<(radius+ringsize)**2 and dist>=radius**2:						
+						if self.atomtype=='atomic' or self.atomtype=='charge' or\
+						self.atomtype=='colloid' or self.atomtype=='electron' or\
+						self.atomtype=='granular' or self.atomtype=='peri':
+							type=int(row[1])-1
+						else:	
+							type=int(row[2])-1
+						mass+=float(self.masses[type][1])
+						#assumes self.masses is written in atomtype order
+				elif self.atomtype=='dipole':
+					l=len(row)-1
+					dist=float(row[l-6])**2+float(row[l-7])**2+float(row[l-8])**2
+					if dist<(radius+ringsize)**2 and dist>=radius**2:
+						type=int(row[1])-1
+						mass+=float(self.masses[type][1])
+						#assumes self.masses is written in atomtype order
+				elif self.atomtype=='ellipsoid':
+					l=len(row)-1
+					dist=float(row[l-7])**2+float(row[l-8])**2+float(row[l-9])**2 
+					if dist<(radius+ringsize)**2 and dist>=radius**2:
+						type=int(row[1])
+						mass+=float(self.masses[type][1])
+						#assumes self.masses is written in atomtype order
+				elif self.atomtype=='hybrid':
+					dist=float(row[2])**2+float(row[3])**2+float(row[4])**2
+					if dist<(radius+ringsize)**2 and dist>=radius**2:
+						type=int(row[1])
+						mass+=float(self.masses[type][1])
+						#assumes self.masses is written in atomtype order
+			rho.append(mass/volume)			
+		if file==' ':
+			return r,rho
+		else:
+			f=open(file,'w')		
+			for i in range(len(r)):
+				f.write('{0}  {1}\n'.format(r[i],rho[i]))
+			f.close()
+			return
+			
+	def createxyz(self,file, routine='mass', values=None):
+		"""Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user.
+		The mass version is assessed by setting the routine to 'mass' which is the default method.
+		The other version is assessed by setting the routine to 'atomtype'.
+		The other version takes values which is a list containing the value the user wants to assign those atomtypes to.
+		The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1.
+		This makes it easier to find the atomtype and assign the value from the list
+		All atom data is assumed to have image flags in the data."""
+		f=open(file,'w')
+		f.write('{0}\n'.format(len(self.atoms)))
+		f.write('atoms\n')
+		if routine=='mass':
+			for line in self.atoms:
+				if self.atomtype=='angle' or  self.atomtype=='bond' or self.atomtype=='full' or\
+				self.atomtype=='molecular':				
+					type=int(line[2])-1 #3rd position		
+				else:
+					type=int(line[1])-1 #2nd position
+				mass=self.masses[type][1]
+				if mass=='12.0107': elementnum=6
+				elif mass=='15.9994': elementnum=8
+				elif mass=='26.9815':elementnum=13
+				else:
+					print 'no matching mass value. The method will exit'
+					return
+				l=len(line)-1
+				if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\
+				self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\
+				self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\
+				self.atomtype=='peri':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3]))
+				elif self.atomtype=='dipole':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6]))
+				elif self.atomtype=='ellipsoid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7]))
+				elif self.atomtype=='hybrid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4]))
+			f.close()
+		elif routine=='atomtype':
+			for line in self.atoms:
+				if self.atomtype=='angle' or  self.atomtype=='bond' or self.atomtype=='full' or\
+				self.atomtype=='molecular':				
+					type=int(line[2])-1 #3rd position		
+				else:
+					type=int(line[1])-1 #2nd position
+				elementnum=values[type]
+				l=len(line)-1
+				if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\
+				self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\
+				self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\
+				self.atomtype=='peri':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3]))
+				elif self.atomtype=='dipole':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6]))
+				elif self.atomtype=='ellipsoid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7]))
+				elif self.atomtype=='hybrid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4]))		
+			f.close()
+
+
+class booleanarray:
+	"""A class that stores boolean values in a list of lists."""	
+	def __init__(self,rownum, colnum, initval): 		
+		""" initialise a list of lists (array) with
+		rownum correspondinig to the number of lists in the list and 
+		colnum corresponding to the number of elements in the list's list.
+		initval is the value the list of lists will be initialized with.
+		initval should be a boolean value."""
+		# initializing self.array
+		self.array=[]
+		for i in range(rownum):
+			self.array.append(range(colnum))
+		# setting elements of self.array to initval
+		for i in range(rownum):
+			for j in range(colnum):
+				self.setelement(i,j,initval)
+	
+	def setelement(self,rownum, colnum, value):
+		"""Assigns value to the list of lists (array) element at rownum and colnum."""
+		self.array[rownum][colnum]=value
+	
+	def getelement(self,rownum,colnum):
+		"""Returns element in the list of lists (array) at rownum and colnum."""
+		return self.array[rownum][colnum]
+
+def atomdistance(a,b,atomtype):
+	"""Returns the distance between atom a and b.
+	Atomtype is the style the atom data is written in.
+	All atom data is assumed to have image flags in the data.
+	Atom a and atom b are assumed to be the same atomtype."""
+	from math import sqrt
+	if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\
+	atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\
+	atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\
+	atomtype=='peri':
+		l=len(a)-1
+		dist=sqrt((float(a[l-3])-float(b[l-3]))**2\
+		+(float(a[l-4])-float(b[l-4]))**2\
+		+(float(a[l-5])-float(b[l-5]))**2)
+	elif atomtype=='dipole':
+		l=len(a)-1
+		dist=sqrt((float(a[l-6])-float(b[l-6]))**2\
+		+(float(a[l-7])-float(b[l-7]))**2\
+		+(float(a[l-8])-float(b[l-8]))**2)
+	elif atomtype=='ellipsoid':
+		l=len(a)-1
+		dist=sqrt((float(a[l-7])-float(b[l-7]))**2\
+		+(float(a[l-8])-float(b[l-8]))**2\
+		+(float(a[l-9])-float(b[l-9]))**2) 
+	elif atomtype=='hybrid':
+		dist=sqrt((float(a[2])-float(b[2]))**2\
+		+(float(a[3])-float(b[3]))**2\
+		+(float(a[4])-float(b[4]))**2)
+	return dist
+
+def distance(a,coord,atomtype):
+	"""Returns the distance between atom a and coord.
+	Atomtype is the style the atom data is written in.
+	All atom data is assumed to have image flags in the data."""
+	from math import sqrt #need to alter this slightly
+	if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\
+	atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\
+	atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\
+	atomtype=='peri':
+		l=len(a)-1
+		dist=sqrt((float(a[l-3])-coord[2])**2\
+		+(float(a[l-4])-coord[1])**2\
+		+(float(a[l-5])-coord[0])**2)
+	elif atomtype=='dipole':
+		l=len(a)-1
+		dist=sqrt((float(a[l-6])-coord[2])**2\
+		+(float(a[l-7])-coord[1])**2\
+		+(float(a[l-8])-coord[0])**2)
+	elif atomtype=='ellipsoid':
+		l=len(a)-1
+		dist=sqrt((float(a[l-7])-coord[2])**2\
+		+(float(a[l-8])-coord[1])**2\
+		+(float(a[l-9])-coord[0])**2) 
+	elif atomtype=='hybrid':
+		dist=sqrt((float(a[2])-coord[0])**2\
+		+(float(a[3])-coord[1])**2\
+		+(float(a[4])-coord[0])**2)
+	return dist
+
+
+class particlesurface:
+	def __init__(self,particle,cutoff,atomid,atomtype,shape='sphere'):
+		"""Builds a particle surface with a specific shape from a particle
+		The atoms choosen from the surface will have the specific atomid
+		atomid will be given in terms of an integer and not a string."""
+		self.particle=particle.atoms
+		self.atomtype=atomtype
+		self.cutoff=cutoff
+		self.surface=[]
+		self.particlelocator=[] #stores surface particle locations with respect to the particle
+		self.deletedatoms=[]
+		if shape=='sphere': self.createspheresurf(atomid)
+	
+	def createspheresurf(self,atomid):
+		"""Assumes sphere is centered around 0,0,0.
+		Finds maximum distance particle with atomid.
+		Than all atoms within cutoff distance of max distance
+		will be included into self.surface
+		Also will build a list of where the surface particles are 
+		in relationship to the particle.
+		Will create a booleanarray to keep track of any changes made to the surface."""		
+		particledist=[]		
+		for row in self.particle: #Stores all of the distances of the particle in particledist
+			if self.atomtype=='angle' or  self.atomtype=='bond' or self.atomtype=='full' or\
+			self.atomtype=='molecular':				
+				type=int(row[2]) #3rd position		
+			else:
+				type=int(row[1]) #2nd position
+			if type==atomid: #only calculates the distance if the atom has the correct atomid number
+				particledist.append(distance(row,[0,0,0],self.atomtype))
+			else:
+				particledist.append(0.0)
+		self.maxdist=max(particledist)# finds the max dist.		
+		for i in range(len(particledist)):
+			if particledist[i]>=(self.maxdist-self.cutoff):
+				self.particlelocator.append(i)
+				self.surface.append(self.particle[i])
+		self.bool=booleanarray(len(self.surface),1,True)
+
+	def getsurfatom(self,rownum):
+		return self.surface[rownum]
+
+	def getbool(self,rownum):
+		return self.bool.getelement(rownum,0)
+
+	def setbool(self,rownum,value):
+		self.bool.setelement(rownum,0,value)
+
+	def removesurfatom(self,rownum):
+		"""note this does not actually remove the surface atom.
+		Instead this adds a value to the list deletedatoms.
+		This list is later used in extractparticle to actually delete those atoms"""
+		self.deletedatoms.append(self.particlelocator[rownum])
+
+	def extractparticle(self):
+		""""deletesatoms from particle from the list of deletedatoms 
+		and than returns the particle."""
+		self.particle=self.deleteatoms(self.particle,self.deletedatoms)		
+		return self.particle
+
+	def deleteatoms(self,structure,rows):
+		"""delete atoms from particle and shifts the structure down"""
+		new=[]
+		#mulitple copying of b to the rows being replaced.
+		if rows==[]:
+			for line in structure:
+				new.append(line) #if no rows need replacing copy structure
+			return new
+		for i in range(rows[0]):
+			new.append(structure[i]) #copy structure to new until the first replaced row
+		count=0
+		for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over
+			for j in range(i+1+count,len(structure)):
+				for val in rows:
+					if val==j:
+						count+=1
+						break
+				if val==j:continue
+				else:
+					new.append(structure[j])
+					break
+		return new
+		
+	def addatom(self,atomtype,charge=None,moleculenum=None):
+		"""Adds an atom to the particle surface between maxdist and the cutoff distance.
+		This atom is stored in self.particle and self.surface.
+		In the current coding the particle is centered at (0,0,0).
+		This method has a required input of atomtype and optional inputs of charge and moleculenum.
+		This method currently does not support correctly self.atomtype of dipole, electron, ellipsoid, granular, peri or hybrid
+		Will use the image flags 0,0,0.
+		Note: The atomtype here is different from the atomtype attribute as part of this class
+		Note: If the added atom will be required for bonding later than you will need to extract the particle data
+		and rebuild the surface, because this method doesn't include updates to the required variables due to some coding issues"""
+		import math, random
+		# Checks to make sure self.atomtype is not set to an unsupported value
+		if self.atomtype=='dipole' or self.atomtype=='electron' or\
+		self.atomtype=='ellipsoid' or self.atomtype=='peri' or self.atomtype=='hybrid':
+			print self.atomtype, 'is not currently supported. But, you can add support by adding the needed functionality and inputs'
+			return
+		
+		print 'adding an atom to the surface'
+		# Randomly assigns the position of a new atom in a spherical shell between self.cutoff and self.maxdist
+		foundpoint=False
+		while (foundpoint==False):
+			x=random.uniform(-self.maxdist,self.maxdist)
+			y=random.uniform(-self.maxdist,self.maxdist)
+			try:
+				z=random.uniform(math.sqrt(self.cutoff**2-x**2-y**2),math.sqrt(self.maxdist**2-x**2-y**2))
+			except ValueError:
+				continue
+			distance=math.sqrt(x**2+y**2+z**2)
+			if distance<self.maxdist and distance>=self.maxdist-self.cutoff:
+				foundpoint=True
+		
+		# initialize new row in self.particle and self.surface
+		self.particle.append([])
+		self.surface.append([])
+		
+		pposition=len(self.particle)-1 #particle postion
+		sposition=len(self.surface)-1 #surface position
+		
+		# Adds the atom id number to the new row
+		self.particle[pposition].append(str(pposition+1))
+		self.surface[sposition].append(str(pposition+1))
+		
+		# Adds the atomtype and the moleculenum if needed to the new row 
+		if self.atomtype=='angle' or  self.atomtype=='bond' or self.atomtype=='full' or\
+		self.atomtype=='molecular':				
+			self.particle[pposition].append(str(moleculenum))
+			self.surface[sposition].append(str(moleculenum))
+			self.particle[pposition].append(str(atomtype))
+			self.surface[sposition].append(str(atomtype))							
+		else:
+			self.particle[pposition].append(str(atomtype))
+			self.surface[sposition].append(str(atomtype))
+			
+		# Adds the charge if needed to the new row
+		if self.atomtype=='charge' or self.atomtype=='full':
+			self.particle[pposition].append(str(charge))
+			self.surface[sposition].append(str(charge))
+			
+		# Adds the atom's position to the new row
+		self.particle[pposition].append(str(x))
+		self.surface[sposition].append(str(x))
+		self.particle[pposition].append(str(y))
+		self.surface[sposition].append(str(y))
+		self.particle[pposition].append(str(z))
+		self.surface[sposition].append(str(z))
+		
+		# Adds the atom's image flags to the new row
+		self.particle[pposition].append('0')
+		self.surface[sposition].append('0')
+		self.particle[pposition].append('0')
+		self.surface[sposition].append('0')
+		self.particle[pposition].append('0')
+		self.surface[sposition].append('0')		
+			
+		
+	def createxyz(self,file,data,routine='mass', values=None):
+		"""This shows the particle surface. To show the particle surface after bonding has occured,
+		you will need to extract the particle than reinsert the particle into the class and use createxyz.
+		Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user.
+		The mass version is assessed by setting the routine to 'mass' which is the default method.
+		The other version is assessed by setting the routine to 'atomtype'.
+		The other version takes values which is a list containing the value the user wants to assign those atomtypes to.
+		The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1.
+		This makes it easier to find the atomtype and assign the value from the list
+		All atom data is assumed to have image flags in the data."""
+		f=open(file,'w')
+		f.write('{0}\n'.format(len(self.surface)))
+		f.write('atoms\n')
+		if routine=='mass':
+			for line in self.surface:
+				if self.atomtype=='angle' or  self.atomtype=='bond' or self.atomtype=='full' or\
+				self.atomtype=='molecular':				
+					type=int(line[2])-1 #3rd position		
+				else:
+					type=int(line[1])-1 #2nd position
+				mass=data.masses[type][1]
+				if mass=='12.0107': elementnum=6
+				elif mass=='15.9994': elementnum=8
+				elif mass=='26.981539':elementnum=13
+				else:
+					print 'no matching mass value. The method will exit'
+					return 
+				l=len(line)-1
+				if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\
+				self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\
+				self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\
+				self.atomtype=='peri':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3]))
+				elif self.atomtype=='dipole':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6]))
+				elif self.atomtype=='ellipsoid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7]))
+				elif self.atomtype=='hybrid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4]))
+			f.close()
+		elif routine=='atomtype':
+			for line in self.surface:
+				if self.atomtype=='angle' or  self.atomtype=='bond' or self.atomtype=='full' or\
+				self.atomtype=='molecular':				
+					type=int(line[2])-1 #3rd position		
+				else:
+					type=int(line[1])-1 #2nd position
+				elementnum=values[type]
+				l=len(line)-1
+				if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\
+				self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\
+				self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\
+				self.atomtype=='peri':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3]))
+				elif self.atomtype=='dipole':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6]))
+				elif self.atomtype=='ellipsoid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7]))
+				elif self.atomtype=='hybrid':
+					f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4]))		
+			f.close()
+
+def molecules(data,init,final,processors, method='all'):
+	""" There are two ways to initialize the class Lmpsmolecule.
+	Method controls which way is chosen.
+	Acceptable values for Method are 'all', 'atom'.
+	The default method is 'all'"""
+	molecule=[]
+	from multiprocessing import Pool
+	p=Pool(processors)
+	for i in range(init,final+1):
+		molecule.append(p.apply_async(Lmpsmolecule,(i,data,method,)))
+	for i in range(len(molecule)):
+		molecule[i]=molecule[i].get()
+	p.close()
+	p.join()
+	return molecule
+
+class Lmpsmolecule: #Technically should be a meta class but written as a seperate class for easier coding.
+	def __init__(self,moleculenum,data,method):
+		"""initiates lammps molecule structures
+		and than extract the appropriate molecular structures from the base class data"""
+# ***** Lammps Molecule Structures		
+		self.keywords=['Atoms']#include atoms here since this will be in every instance of this class
+		self.atoms=[] #extract
+		self.angles=[] #extract if keyword is there
+		self.bonds=[] #extract if keyword is there
+		self.dihedrals=[] #extract if keyword is there
+		self.impropers=[] #extract if keyword is there
+		self.velocities=[] #extract if keyword is there
+# *****	Molecule number
+		self.moleculenum=moleculenum
+# ***** Extracting the moleculue's atom information from data 
+		self.extract(data,method)
+# ***** If methods is 'all' then self.extract will extract all of the molecule's information from data
+		
+	def extract(self,data,method):
+		"""uses base class data to extract the molecules atoms 
+		and any other molecule data from molecule moleculenum. This extraction is done in a two step process.
+		Step 1: extract data.atoms with moleculenum and renumber self.atoms beginning from 1
+				store extracted atom numbers from data.atoms in a list called temp
+		Step 2: pass temp and data to method changeatomnum 
+				which extracts the rest of the Lammps Molecule structures from data
+				and changes the atomnumbers in those structures to match the ones already in self.atoms"""
+		#checking to make sure atomtype is a valid molecule
+		#if not a valid molecule print error and exit method
+		if data.atomtype=='full' or data.atomtype=='molecular':
+# *****	Sets the molecule's atomtype		
+			self.atomtype=data.atomtype
+		else:
+			print "not a valid molecular structure"
+			return
+		#extract the molecule self.moleculenum from data.atom to self.atom		 
+		atomnum=1
+		temp=[]
+		for i in range(len(data.atoms)):
+			if int(data.atoms[i][1])==self.moleculenum:
+				temp.append(data.atoms[i][0]) #store extracted atomnumbers into temp
+				self.atoms.append(data.atoms[i]) #store extracted atom into self.atom
+				self.atoms[atomnum-1][0]=str(atomnum) #change extracted atom to the correct atomnumber
+				atomnum+=1 #update atomnumber
+		#extract the rest of the Lammps Molecule structures from data using changeatomnum
+		if method=='atom':
+			return
+		else:
+			self.changeatomnum(temp,data)
+		
+	def changeatomnum(self,temp,data=' '):
+		"""changes the atomnumbers in Lmpsmolecule structures angles, bonds, dihedrals, impropers,
+		and velocities in a three step process. 
+		If data is defined extract the rest of the keywords used for Lmpsmolecule.
+		Step 1A:If data is defined copy from data one of the above structures.
+				If data is not defined skip this step.
+		Step 1B:If data is defined remove the rows of copy which do not contain any values from temp
+		Step 2: If data is defined extract from copy to an above Lmpsmolecule structure and remove the extracted rows
+				If data is not defined skip this step.
+		Step 3: Use temp and self.atoms to convert the atomnumbers in Lmpsmolecule structures
+				to the correct values. 
+				temp and self.atoms line up, so temp[i] and self.atoms[i][0]
+				correspond to the current Lmpsmolecule structures atom numbers 
+				and correct values
+				will use booleanarray class to ensure that lmpsmolecule's structure values are altered only once."""
+		#Step 1 and Step 2
+		if data!=' ':
+			#extract molecular keywords from data.keywords
+			for keywords in data.keywords:
+				if keywords=='Angles' or keywords=='Bonds' or keywords=='Dihedrals' or\
+				keywords=='Impropers' or keywords=='Velocities':
+					self.keywords.append(keywords)
+			for keywords in self.keywords:
+				if keywords!='Atoms': print 'extracting the data from', keywords
+				if keywords=='Angles':
+					copy=self.copy(data.angles) #Step 1A
+					dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep
+					for j in range(len(copy)): #Step 1B
+						dnr.append(0) #adds 0 to all list elements of dnr					
+					for item in temp: #finds copied structure that has temp values 					
+						for j in range(len(copy)):
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item: 
+									dnr[j]=1 #changes jth list element of dnr to 1								
+									break
+					remove=[]
+					for j in range(len(dnr)): # finds dnr values that are still 0
+						if dnr[j]==0:
+							remove.append(j) #and appends their index value to the list remove  
+					copy=self.deleterows(copy,remove) #removes all unneeded rows from copy				
+					structnum=1
+					print 'the length of data is', len(copy)
+					for item in temp: #Step 2
+						found=[]
+						for j in range(len(copy)): 
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item:
+									found.append(j)
+									self.angles.append(copy[j])
+									l=len(self.angles)-1
+									self.angles[l][0]=str(structnum)
+									structnum+=1
+									break
+				#		print 'the item is', item
+				#		print 'found is', found
+						copy=self.deleterows(copy,found)
+				elif keywords=='Bonds':
+					copy=self.copy(data.bonds) #Step 1A
+					dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep
+					for j in range(len(copy)): #Step 1B
+						dnr.append(0) #adds 0 to all list elements of dnr					
+					for item in temp: #finds copied structure that has temp values 					
+						for j in range(len(copy)):
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item: 
+									dnr[j]=1 #changes jth list element of dnr to 1								
+									break
+					remove=[]
+					for j in range(len(dnr)): # finds dnr values that are still 0
+						if dnr[j]==0:
+							remove.append(j) #and appends their index value to the list remove  
+					copy=self.deleterows(copy,remove) #removes all unneeded rows from copy				
+					structnum=1
+					print 'the length of data is', len(copy)
+					for item in temp: #Step 2
+						found=[]
+						for j in range(len(copy)): 
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item:
+									found.append(j)
+									self.bonds.append(copy[j])
+									l=len(self.bonds)-1
+									self.bonds[l][0]=str(structnum)
+									structnum+=1
+									break
+					#	print 'the item is', item
+					#	print 'found is', found
+						copy=self.deleterows(copy,found)						
+				elif keywords=='Dihedrals':
+					copy=self.copy(data.dihedrals) #Step 1A
+					dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep
+					for j in range(len(copy)): #Step 1B
+						dnr.append(0) #adds 0 to all list elements of dnr					
+					for item in temp: #finds copied structure that has temp values 					
+						for j in range(len(copy)):
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item: 
+									dnr[j]=1 #changes jth list element of dnr to 1								
+									break
+					remove=[]
+					for j in range(len(dnr)): # finds dnr values that are still 0
+						if dnr[j]==0:
+							remove.append(j) #and appends their index value to the list remove  
+					copy=self.deleterows(copy,remove) #removes all unneeded rows from copy				
+					structnum=1
+					print 'the length of data is', len(copy)
+					structnum=1
+					for item in temp: #Step 2
+						found=[]
+						for j in range(len(copy)): 
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item:
+									found.append(j)
+									self.dihedrals.append(copy[j])
+									l=len(self.dihedrals)-1
+									self.dihedrals[l][0]=str(structnum)
+									structnum+=1
+									break
+					#	print 'the item is', item
+					#	print 'found is', found
+						copy=self.deleterows(copy,found)
+				elif keywords=='Impropers':
+					copy=self.copy(data.impropers) #Step 1B
+					dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep
+					for j in range(len(copy)): #Step 1B
+						dnr.append(0) #adds 0 to all list elements of dnr					
+					for item in temp: #finds copied structure that has temp values 					
+						for j in range(len(copy)):
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item: 
+									dnr[j]=1 #changes jth list element of dnr to 1								
+									break
+					remove=[]
+					for j in range(len(dnr)): # finds dnr values that are still 0
+						if dnr[j]==0:
+							remove.append(j) #and appends their index value to the list remove  
+					copy=self.deleterows(copy,remove) #removes all unneeded rows from copy				
+					structnum=1
+					print 'the length of data is', len(copy)
+					for item in temp: #Step 2
+						found=[]
+						for j in range(len(copy)): 
+							for i in range(2,len(copy[j])):
+								if copy[j][i]==item:
+									found.append(j)
+									self.impropers.append(copy[j])
+									l=len(self.impropers)-1
+									self.impropers[l][0]=str(structnum)
+									structnum+=1
+									break
+					#	print 'the item is', item
+					#	print 'found is', found									
+						copy=self.deleterows(copy,found)
+				elif keywords=='Velocities':
+					copy=self.copy(data.velocities) #Step 1
+					dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep
+					for j in range(len(copy)): #Step 1B
+						dnr.append(0) #adds 0 to all list elements of dnr					
+					for item in temp: #finds copied structure that has temp values 					
+						for j in range(len(copy)):
+							for i in range(1):
+								if copy[j][i]==item: 
+									dnr[j]=1 #changes jth list element of dnr to 1								
+									break
+					remove=[]
+					for j in range(len(dnr)): # finds dnr values that are still 0
+						if dnr[j]==0:
+							remove.append(j) #and appends their index value to the list remove  
+					copy=self.deleterows(copy,remove) #removes all unneeded rows from copy				
+					structnum=1
+					print 'the length of data is', len(copy)
+					for item in temp: #Step 2
+						found=[]
+						for j in range(len(copy)): 
+							for i in range(1):
+								if copy[j][i]==item:
+									found.append(j)
+									self.velocities.append(copy[j])
+									l=len(self.velocities)-1
+									self.velocities[l][0]=str(structnum)
+									structnum+=1
+									break
+					#	print 'the item is', item
+					#	print 'found is', found								
+						copy=self.deleterows(copy,found)
+									
+		#Step 3
+		for keywords in self.keywords:
+			if keywords!='Atoms': print 'altering data structure values for', keywords
+			if keywords=='Angles':				
+				copy=self.copy(self.angles)
+				array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values
+				for i in range(len(temp)):
+					if temp[i]==self.atoms[i][0]: continue
+					for j in range(len(copy)): 
+						for k in range(2,len(copy[j])):
+							if copy[j][k]==temp[i]:
+								if array.getelement(j,k): #if the boolean array is true
+									self.angles[j][k]=self.atoms[i][0]
+									array.setelement(j,k,False)
+									break 								
+			elif keywords=='Bonds':
+				copy=self.copy(self.bonds)
+				array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values
+				for i in range(len(temp)):
+					if temp[i]==self.atoms[i][0]: continue
+					for j in range(len(copy)): 
+						for k in range(2,len(copy[j])):
+							if copy[j][k]==temp[i]:
+								if array.getelement(j,k): #if the boolean array is true
+									self.bonds[j][k]=self.atoms[i][0]
+									array.setelement(j,k,False)
+									break						
+			elif keywords=='Dihedrals':
+				copy=self.copy(self.dihedrals)
+				array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values 
+				for i in range(len(temp)):
+					if temp[i]==self.atoms[i][0]: continue
+					for j in range(len(copy)): 
+						for k in range(2,len(copy[j])):
+							if copy[j][k]==temp[i]:
+								if array.getelement(j,k): #if the boolean array is true
+									self.dihedrals[j][k]=self.atoms[i][0]
+									array.setelement(j,k,False)
+									break
+			elif keywords=='Impropers':
+				copy=self.copy(self.impropers)
+				array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values
+				for i in range(len(temp)):
+					if temp[i]==self.atoms[i][0]: continue
+					for j in range(len(copy)): 
+						for k in range(2,len(copy[j])):
+							if copy[j][k]==temp[i]:
+								if array.getelement(j,k): #if the boolean array is true
+									self.impropers[j][k]=self.atoms[i][0]
+									array.setelement(j,k,False)
+									break
+			elif keywords=='Velocities':
+				copy=self.copy(self.velocities)
+				array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values
+				for i in range(len(temp)):
+					if temp[i]==self.atoms[i][0]: continue
+					for j in range(len(copy)): 
+						for k in range(1):
+							if copy[j][k]==temp[i]:
+								if array.getelement(j,k): #if the boolean array is true
+									self.velocities[j][k]=self.atoms[i][0]
+									array.setelement(j,k,False)
+									break
+	
+	def copy(self,structure):
+		"""copies structure to same and returns same."""
+		same=[]
+		for row in structure:
+			same.append(row)
+		return same
+		
+	def deleterows(self,structure,rows): # run through this {structure is list of strings and rows is list
+	#of numbers}
+		"""delete rows in a structure and shifts the structure up
+		rows must be in increasing order for this algorithm to work correctly"""
+		new=[]
+		#mulitple copying of b to the rows being replaced.
+		if rows==[]:
+			for line in structure:
+				new.append(line) #if no rows need replacing copy structure
+			return new
+		for i in range(rows[0]):
+			new.append(structure[i]) #copy structure to new until the first replaced row
+		count=0
+		for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over
+			for j in range(i+1+count,len(structure)):
+				for val in rows:
+					if val==j:
+						count+=1
+						break
+				if val==j:continue
+				else:
+					new.append(structure[j])
+					break
+		return new
+										
+	def modifyatom(self,atomnumber,column,newvalue):
+		"""modifies self.atom[atomnumber-1][column] to newvalue.
+		*note: newvalue needs to be a string
+		if column is 0 than changeatomnum method might need runnning for all atoms
+		that have had their atomnumber(column=0) modified.
+		changeatomnum method is not ran in this method when column=0"""
+		self.atoms[atomnumber-1][column]=newvalue		
+
+
+	def deleteatoms(self,atomnumbers,atomid): 
+		"""Algorithm to find all atoms bonded to atomnumbers in the direction of atomid.
+		Atomid can be a list or a single integer. The single integer corresponds to atom's atomtype value.
+		The list corresponds to the atom's atomid values. The only difference between both cases is in the top portion of code. 
+		When all bonded atoms have been found; ie: (the modified return values from findbonds yields an empty list);
+	 	delete those bonded atoms and all molecule structures which contain those atoms.
+		Convert the list of bonded atoms into rows and delete those rows from molecule.atoms"""
+		print 'finding atoms to delete'
+		bondedatoms=[]	
+		# 1st iteration
+		nextatoms=self.findbonds(atomnumbers)		
+		try: # tests whether atomid is a list or a single integer
+			atomid[0]
+		except TypeError:
+		#need to remove atoms from nextatoms which dont have the proper atom id
+			testflag=True
+			i=0
+			while testflag:
+				if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop
+				if int(self.atoms[nextatoms[i]-1][2])!=atomid:#uses the atom id for the row in atoms and than checks atom id
+					del nextatoms[i] #delets the atom at i 
+					i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased
+				i+=1 #increase i by 1
+		else:
+		#need to remove atoms from nextatoms which dont have the proper atom id
+			testflag=True
+			i=0
+			while testflag:
+				if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop
+				keep=False
+				for id in atomid:				
+					if int(self.atoms[nextatoms[i]-1][0])==id: #checking if atomid is in next atom
+						keep=True #keep this atom
+						break
+				if not keep:
+					del nextatoms[i] #delets the atom at i 
+					i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased
+				i+=1 #increase i by 1
+		
+		#append next atoms into bondedatoms
+		#copy next atoms into prevatoms
+		prevatoms=[]
+		for atom in nextatoms:
+			bondedatoms.append(atom)
+			prevatoms.append(atom)
+			
+							
+		#2nd iteration
+		if prevatoms==[]:
+			print 'no bonds were found in first iteration that had atomid criteria'
+			return
+		
+		nextatoms=self.findbonds(prevatoms)		
+		#need to remove atoms from nextatoms which are in atomnumbers
+		for atom in atomnumbers:
+			for i in range(len(nextatoms)):
+				if nextatoms[i]==atom: #checking if atom is in next atom
+					del nextatoms[i] #delete the atom at i
+					break
+			if nextatoms==[]: break #all bonds from find bonds have allready been added to bondedatoms
+		
+		#append next atoms into bondedatoms
+		#copy next atoms into prevatoms
+		prevatoms=[]
+		for atom in nextatoms:
+			bondedatoms.append(atom)
+			prevatoms.append(atom)
+
+		#iterative proccess for finding the rest of the atoms bonded to atomnumbers in the direction of atomid.
+		while prevatoms!=[]:
+			nextatoms=self.findbonds(prevatoms)
+			#need to remove atoms from nextatoms which are in the prevatoms
+			for atom in bondedatoms:
+				for i in range(len(nextatoms)):
+					if nextatoms[i]==atom: #checking if atom is in next atom
+						del nextatoms[i] #delete the atom at i
+						break
+				if nextatoms==[]: break #all bonds from find bonds have allready been added to bondedatoms 
+			
+			#append next atoms into bondedatoms
+			#copy next atoms into prevatoms
+			prevatoms=[]
+			for atom in nextatoms:
+				bondedatoms.append(atom)
+				prevatoms.append(atom)
+	
+		print 'the atoms to delete are', bondedatoms
+		print 'deleting atoms from structures'
+		#delete bonded atoms from the molecule's structures except the atom structure
+		for i in range(1,len(self.keywords)): #goes through all keywords except the atom keyword
+			print self.keywords[i]
+			if self.keywords[i]=='Angles':
+				rows=self.findatomnumbers(bondedatoms,self.angles,False)
+				rows=self.listorder(rows) #to order the rows in increasing order
+				self.angles=self.deleterows(self.angles,rows) #requires that rows be in increasing order
+			elif self.keywords[i]=='Bonds':
+				rows=self.findatomnumbers(bondedatoms,self.bonds,False)
+				rows=self.listorder(rows) #to order the rows in increasing order
+				self.bonds=self.deleterows(self.bonds,rows)#requires that rows be in increasing order
+			elif self.keywords[i]=='Dihedrals':
+				rows=self.findatomnumbers(bondedatoms,self.dihedrals,False)
+				rows=self.listorder(rows) #to order the rows in increasing order
+				self.dihedrals=self.deleterows(self.dihedrals,rows) #requires that rows be in increasing order
+			elif self.keywords[i]=='Impropers':	
+				rows=self.findatomnumbers(bondedatoms,self.impropers,False)
+				rows=self.listorder(rows) #to order the rows in increasing order
+				self.impropers=self.deleterows(self.impropers,rows) #requires that rows be in increasing order
+			elif self.keywords[i]=='Velocities':
+				rows=self.findatomnumbers(bondedatoms,self.velocities,True)
+				rows=self.listorder(rows) #to order the rows in increasing order
+				self.velocities=self.deleterows(self.velocities,rows) #requires that rows be in increasing order
+ 		
+		print 'Atoms'
+		#convert bondedatoms from atom numbers to row numbers
+		for i in range(len(bondedatoms)):
+			bondedatoms[i]-=1
+		bondedatoms=self.listorder(bondedatoms) #to order the row numbers in increasing order
+		#delete bonded atoms (row numbers) from the atom structure
+		self.atoms=self.deleterows(self.atoms,bondedatoms) #requires that row numbers be in increasing order
+		
+	def findatomnumbers(self,atomnumbers,structure,vflag): #need to read through this algorithm
+		"""Algorithm to find atomnumbers in a molecule structure except.
+		Atoms structure is not handled in here.
+		Returns a list of the rows in which the atomnumbers are contained in the molecule structure"""
+		rows=[]
+		if vflag: #for handling velocity structure
+			for atom in atomnumbers:
+				for i in range(len(structure)):			
+					if int(structure[i][0])==atom:
+						#duplicate rows for vflag=True are not possible.
+						rows.append(i)
+						break
+		else: #for handling all other structures except atoms
+			for atom in atomnumbers:
+				for i in range(len(structure)):
+					for j in range(2,len(structure[i])):
+						if int(structure[i][j])==atom:
+							#need to make sure duplicate value of rows are not being added
+							if rows==[]:
+								rows.append(i) #appends the row number
+							else:
+								#checking for duplicate values of rows
+								duplicateflag=0
+								for k in range(len(rows)):
+									if rows[k]==i:
+										duplicateflag=1
+										break
+								if duplicateflag==0: #if no duplicates adds bond number
+									rows.append(i) #appends the row number
+							break
+		print 'the finished row is', rows
+		return rows
+
+	def listorder(self,struct):
+		"""Takes struct and organizes the list from least to greatest.
+		If the list is allready ordered this algorithm will do nothing."""
+		if len(struct)==1: return struct #with the length at 1; thier is only one element and theirfore nothing to order
+		for i in range(1,len(struct)): #when i=0, struct will not change; therefore its skipped
+			copy=struct[i]			
+			for j in range(i-1,-1,-1):
+				struct[j+1]=struct[j]
+				if copy >struct[j]:
+					struct[j+1]=copy
+					break
+				elif j==0:
+					struct[j]=copy
+	#dont need a break here because this is the last j value in the for loop
+		print 'the organized row is', struct
+		return struct
+					
+				
+					
+	def findbonds(self,atomnumbers):
+		"""Algorithm to find all atoms bonded to atomnumbers.
+		Returns a list of atomnumbers"""
+		#finds the bonds in which the atomnumbers are located
+		bondids=[]
+		for i in range(len(atomnumbers)):
+			for j in range(len(self.bonds)):
+				for k in range(2,len(self.bonds[j])):
+					if int(self.bonds[j][k])==atomnumbers[i]:
+						if bondids==[]:
+							bondids.append(int(self.bonds[j][0])) #appends the bond number
+						else:
+							#checking for duplicates of bondids
+							duplicateflag=0
+							for l in range(len(bondids)):
+								if bondids[l]==int(self.bonds[j][0]):
+									duplicateflag=1
+									break
+							if duplicateflag==0: #if no duplicates adds bond number
+								bondids.append(int(self.bonds[j][0]))
+						break
+		
+		#Using bondids find the atoms bonded to atomnumbers
+		bondedatoms=[]
+		from math import fabs
+		for id in bondids:
+			for atoms in atomnumbers:
+				found=False
+				for i in range(2,len(self.bonds[id-1])):
+					if int(self.bonds[id-1][i])==atoms:
+						j=int(fabs(i-5)) #switches the index from the atomnumber location to the other location
+						bondedatoms.append(int(self.bonds[id-1][j])) #appends the atomnuber at the other location
+						found=True
+						break
+				if found==True: break
+		return bondedatoms	 
+
+	def findparticlebondingpoints(self,particle,atomid,cutoffdistance,bondnumber):
+		"""Particle is a particlesurfaceobject, atomid is an int.
+		Finds atoms with atomid in the molecule which are less than the cutoffdistance from atoms in the particle.
+		The found atoms and particles locations are stored in a 3 dimensional list called possiblebonds
+		The first index corresponds with the molecule's atom
+		The second index correspons with the molecule/particle combination
+		The third index corresponds with whether the value is the molecule or the particle
+		Always bonds the two ends of the molecule that meet cutoff requirement.
+		All other possible bonds are randomly choosen until the required bondnumbers are met.
+		After every bond is choosen, the particle object's boolean list is updated,	and possiblebonds is updated.
+		The update to possiblebonds involves removing the row from which the bonded molecule's atom is located
+		and also removing the particle atom and it's corresponding bonded atom from other rows of possiblebonds. 
+		The final bonds are all stored in self.bonding as a 2 dimensional list"""
+		possiblebonds=[]
+		for i in range(len(self.atoms)):
+			if int(self.atoms[i][2])==atomid:
+				row=[]
+				for j in range(len(particle.surface)):
+					#assumes molecule and particle have same atomtype if not true than atomdistance will give bad value
+					if atomdistance(self.atoms[i],particle.surface[j],self.atomtype)<=cutoffdistance:
+						if particle.getbool(j): row.append([i,j]) #if not bonded than can form a possible bond
+				if row!=[]:possiblebonds.append(row) #need to correct this....
+		
+		#initiate section which assigns bonds into bonding information
+		bonds=0
+		self.bondinginformation=[] #initiate new class member
+
+		#Checks to see if no bonds are possible [2 possible cases]
+		if possiblebonds==[]: 
+			print 'no possible bonds can be formed'
+			return
+		if bondnumber==0:
+			print 'bondnumber is 0; so, no possible bonds can form'
+			return	
+
+		#section which assigns a bond to the first molecule atom which can be bonded.	
+		self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0))
+		bonds+=1
+		if bonds==bondnumber: return
+		del possiblebonds[0] #deletes possible bonds to the first molecule which can be bonded
+		l=len(self.bondinginformation)-1
+		possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) #updates possiblebonds 
+		#by removing any bonds which contain the newly bonded particle.
+		
+		if possiblebonds==[]:return
+		#section which finds the last molecule atom which can be bonded
+		l=len(possiblebonds)-1
+		while possiblebonds[l]==[]:# to find the last molecule atom which can be bonded
+			if possiblebonds==[]:return
+			del possiblebonds[l] #since there are no more possible bonds in this location delete
+ 			l-=1 #go to next possible spot where the last molecule atom could be bonded
+
+		#section which assigns a bond to the last molecule atom which can be bonded.
+		self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,l))			 
+		bonds+=1
+		if bonds==bondnumber: return
+		del possiblebonds[l] #deletes possible bonds to the last molecule which can be bonded
+		l=len(self.bondinginformation)-1
+		possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1])
+		
+		if bondnumber-bonds>=len(possiblebonds): #the rest of the bonds are assigned in order
+			while possiblebonds!=[]:
+				if possiblebonds[0]==[]: #if row of possible bonds is empty then delete the row
+					del possiblebonds[0]				
+				else: #else find a bond in the row of possible bonds 
+					self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0))
+				#dont need to update bonds since possiblebonds will become empty at the same time or before bonds
+				#is equal to bondnumber
+					del possiblebonds[0]
+					l=len(self.bondinginformation)-1
+					possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1])
+			return
+		else: #the rest of the bonds are assigned randomly
+			from random import randint #use to randomly choose an index to bond.
+			while bonds<bondnumber:
+				if possiblebonds==[]:break #exits while loop when possiblebonds has become an empty set.
+				#this ensures that in the case there are not egnough viable bonds from possiblebonds to
+				#reach the bondnumber. Than, the while loop will not become infinite.
+				l=len(possiblebonds)-1
+				i=randint(0,l)
+				if possiblebonds[i]==[]: #if row of possible bonds is empty then delete the row
+					del possiblebonds[i]
+		 		else: #else find a bond in the row of possible bonds 
+					self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,i))
+					bonds+=1
+					del possiblebonds[i]
+					l=len(self.bondinginformation)-1
+					possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1])
+			return
+
+	def particlebondinginfo(self,particle,possiblebonds,index1):
+		"""Takes list of possiblebonds and assigns a bond from possiblebonds[index1].
+		Then assigns false to particle.setbool at the bonding location 
+		to ensure no more bonds can form with that particle.
+		Returns the assigned bond."""
+		from random import randint #use to randomly choose 0 and 1 where 1 is keep.
+		for i in range(len(possiblebonds[index1])):
+			if i==len(possiblebonds[index1])-1: #automattically bonds under this condition
+				break								
+			else: #bond has random chance of forming
+				if randint(0,1)==1: #bond forms
+					break
+				else: #no bond forms
+					continue		
+		particle.setbool(possiblebonds[index1][i][1],False)#makes sure no more bonds can form
+		return possiblebonds[index1][i]
+
+	def updatepossiblebonds(self,possiblebonds,particlenum):
+		"""finds the particle number in the remaining possible bonds than deletes that bonding information. 
+		This algorithm assumes that particlenum can exist only once in each row of possiblebonds."""
+		for i in range(len(possiblebonds)):
+			for j in range(len(possiblebonds[i])):
+				if possiblebonds[i][j][1]==particlenum:
+					del possiblebonds[i][j]
+					break #go to next row of possiblebonds
+		return possiblebonds
+	
+	def bondtoparticle(self,particle,atomid,newid,newcharge):
+		"""Bonds molecule to particle. Particle is a particlesurface object. 
+		Moves the molecule's atoms bonded to the particle to the particle's position.
+		Alters the atomtype of the molecule's atoms bonded to the particle to newid.
+		Alters the charge of the molecule's atoms bonded to the particle to newcharge 	
+		Because bonds have formed between the molecule's atoms and the particle's atoms,
+		atoms with atomid on the molecule need to be removed otherwise the molecule's atoms will have to many bonds.
+		self.deleteatoms will take care of deleting the atoms atomid and 
+		atoms down the polymer chain in the direction away from the molecule/particle bond.
+		Now remove the bonded particle atoms from the particle surface becaused the bonded molecule atoms
+		have replaced those particle atoms and their bonds with the rest of the particle.
+		Newid must be a string. Atomid can now be a list or an integer.
+		The list is a list of atom's id values and the single integer is atom's atomtype"""
+		#moves the molecule's atoms bonded to the particle to the particle's position
+		#need to do this step first before the atom id's and row indexes get out of sync 
+		#which will occur after atoms get deleted.
+		print 'modifying the bonded molecules atom information'
+		for i in range(len(self.bondinginformation)):
+			#patom=particle.getsurfatom(self.bondinginformation[i][1])
+			#if self.atomtype=='molecular':#3-5->x,y,z[molecular]
+			#	for j in range(3,6):
+			#		self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here
+			#elif self.atomtype=='full':#4-6->x,y,z[full]
+			#	for j in range(4,7):		
+			#		self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here
+			#alters the atomtype to newid of the molecule's atoms bonded to the particle.
+			self.modifyatom(self.bondinginformation[i][0]+1,2,newid) #uses the atomid here
+			if self.atomtype=='full':
+				# Alters the charge of the molecule's atoms bonded to the particle to newcharge
+				self.modifyatom(self.bondinginformation[i][0]+1,3,newcharge)			
+
+		#This is a seperate loop so atom id's and row indexes for previous steps wont get out of sync		
+		#create atomnumbers to begin deletion process.
+		atomnumbers=[] 
+		for i in range(len(self.bondinginformation)):
+			atomnumbers.append(self.bondinginformation[i][0]+1)#using actual atomnumbers rather than the row index
+						
+		#Call algorithm to find all atoms bonded to atomnumbers in the direction of atomid.
+		#Than delete those atoms and all molecule structures which contain those atoms.
+		self.deleteatoms(atomnumbers,atomid)
+		
+		print 'begining deletion process of the surface atoms for which the molecule atoms have replaced'
+		#Goes through the bondinginformation and superficially removes the surfaceatom
+		for i in range(len(self.bondinginformation)):
+			particle.removesurfatom(self.bondinginformation[i][1]) #uses the row number
+			#Allows the particle extract method used outside this class to remove this atom.
+
+	def createxyz(self,file,data,routine='mass', values=None):
+		"""Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user.
+		The mass version is assessed by setting the routine to 'mass' which is the default method.
+		The other version is assessed by setting the routine to 'atomtype'.
+		The other version takes values which is a list containing the value the user wants to assign those atomtypes to.
+		The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1.
+		This makes it easier to find the atomtype and assign the value from the list
+		All atom data is assumed to have image flags in the data."""
+		f=open(file,'w')
+		f.write('{0}\n'.format(len(self.atoms)))
+		f.write('atoms\n')
+		if routine=='mass':
+			for line in self.atoms:
+				type=int(line[2])-1
+				mass=data.masses[type][1]
+				if mass=='12.0107': elementnum=6
+				elif mass=='15.9994': elementnum=8
+				elif mass=='26.9815':elementnum=13
+				else:
+					print 'no matching mass value. The method will exit'
+					return
+				l=len(line)-1
+				f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3]))
+			f.close()
+		elif routine=='atomtype':
+			for line in self.atoms:
+				type=int(line[2])-1
+				elementnum=values[type]
+				l=len(line)-1
+				f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3]))				
+			f.close()