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lammps/tools/amber2lmp/amber2lammps.py

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7046 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-08 07:44:14 +08:00
#! /usr/bin/python
#
# This is amber2lammps, a program written by Keir E. Novik to convert
# Amber files to Lammps files.
#
# Copyright 1999, 2000 Keir E. Novik; all rights reserved.
#
# Modified by Vikas Varshney, U Akron, 5 July 2005, as described in README
# Bug Fixed :Third argument in Dihedral Coeffs section is an integer - Ketan S Khare September 26, 2011
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10935 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-05 00:59:03 +08:00
# Modified by Vikas Varshney, Oct 8, 2013 to include additional flags (Atomic_Number, Coulombic and van der Waals 1-4 factors which are included in newer vesions of .top and .crd files in amber12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7046 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-08 07:44:14 +08:00
#============================================================
def Pop(S, I=-1):
'Pop item I from list'
X = S[I]
del S[I]
return X
#============================================================
class Lammps:
#--------------------------------------------------------
def Dump(self):
'Write out contents of self (intended for debugging)'
Name_list = self.__dict__.keys()
Name_list.sort()
for Name in Name_list:
print Name + ':', self.__dict__[Name]
#--------------------------------------------------------
def Write_data(self, Basename, Item_list):
'Write the Lammps data to file (used by Write_Lammps)'
import os, sys
Filename = 'data.' + Basename
Dir_list = os.listdir('.')
i = 1
while Filename in Dir_list:
Filename = 'data' + `i` + '.' + Basename
i = i +1
del i
print 'Writing', Filename + '...',
sys.stdout.flush()
try:
F = open(Filename, 'w')
except IOError, Detail:
print '(error:', Detail[1] + '!)'
return
try:
F.writelines(Item_list)
except IOError, Detail:
print '(error:', Detail[1] + '!)'
F.close()
return
F.close()
print 'done.'
#--------------------------------------------------------
def Write_Lammps(self, Basename):
'Write the Lammps data file, ignoring blank sections'
import string
L = []
L.append('LAMMPS data file for ' + self.name + '\n\n')
L.append(`self.atoms` + ' atoms\n')
L.append(`self.bonds` + ' bonds\n')
L.append(`self.angles` + ' angles\n')
L.append(`self.dihedrals` + ' dihedrals\n')
L.append(`self.impropers` + ' impropers\n\n')
L.append(`self.atom_types` + ' atom types\n')
if self.bonds > 0:
L.append(`self.bond_types` + ' bond types\n')
if self.angles > 0:
L.append(`self.angle_types` + ' angle types\n')
if self.dihedrals > 0:
L.append(`self.dihedral_types` + ' dihedral types\n')
L.append('\n')
L.append(`self.xlo` + ' ' + `self.xhi` + ' xlo xhi\n')
L.append(`self.ylo` + ' ' + `self.yhi` + ' ylo yhi\n')
L.append(`self.zlo` + ' ' + `self.zhi` + ' zlo zhi\n\n')
if self.atom_types != 0:
L.append('Masses\n\n')
for i in range(self.atom_types):
L.append(`i+1` + ' ' + `self.Masses[i]` + '\n')
L.append('\n')
L.append('Pair Coeffs\n\n')
for i in range(self.atom_types):
L.append(`i+1`)
for j in range(len(self.Nonbond_Coeffs[0])):
L.append(' ' + `self.Nonbond_Coeffs[i][j]`)
L.append('\n')
L.append('\n')
if self.bonds != 0 and self.bond_types != 0:
L.append('Bond Coeffs\n\n')
for i in range(self.bond_types):
L.append(`i+1`)
for j in range(len(self.Bond_Coeffs[0])):
L.append(' ' + `self.Bond_Coeffs[i][j]`)
L.append('\n')
L.append('\n')
if self.angles != 0 and self.angle_types != 0:
L.append('Angle Coeffs\n\n')
for i in range(self.angle_types):
L.append(`i+1`)
for j in range(len(self.Angle_Coeffs[0])):
L.append(' ' + `self.Angle_Coeffs[i][j]`)
L.append('\n')
L.append('\n')
if self.dihedrals != 0 and self.dihedral_types != 0:
L.append('Dihedral Coeffs\n\n')
for i in range(self.dihedral_types):
L.append(`i+1`)
for j in range(len(self.Dihedral_Coeffs[0])):
L.append(' ' + `self.Dihedral_Coeffs[i][j]`)
L.append('\n')
L.append('\n')
if self.atoms != 0:
L.append('Atoms\n\n')
for i in range(self.atoms):
L.append(`i+1`)
for j in range(len(self.Atoms[0])):
L.append(' ' + `self.Atoms[i][j]`)
L.append('\n')
L.append('\n')
if self.bonds != 0 and self.bond_types != 0:
L.append('Bonds\n\n')
for i in range(self.bonds):
L.append(`i+1`)
for j in range(len(self.Bonds[0])):
L.append(' ' + `self.Bonds[i][j]`)
L.append('\n')
L.append('\n')
if self.angles != 0 and self.angle_types != 0:
L.append('Angles\n\n')
for i in range(self.angles):
L.append(`i+1`)
for j in range(len(self.Angles[0])):
L.append(' ' + `self.Angles[i][j]`)
L.append('\n')
L.append('\n')
if self.dihedrals != 0 and self.dihedral_types != 0:
L.append('Dihedrals\n\n')
for i in range(self.dihedrals):
L.append(`i+1`)
for j in range(len(self.Dihedrals[0])):
L.append(' ' + `self.Dihedrals[i][j]`)
L.append('\n')
L.append('\n')
self.Write_data(Basename, L)
#============================================================
class Amber:
def __init__(self):
'Initialise the Amber class'
self.CRD_is_read = 0
self.TOP_is_read = 0
#--------------------------------------------------------
def Dump(self):
'Write out contents of self (intended for debugging)'
Name_list = self.__dict__.keys()
Name_list.sort()
for Name in Name_list:
print Name + ':', self.__dict__[Name]
#--------------------------------------------------------
def Coerce_to_Lammps(self):
'Return the Amber data converted to Lammps format'
import math
if self.CRD_is_read and self.TOP_is_read:
l = Lammps()
print 'Converting...',
l.name = self.ITITL
l.atoms = self.NATOM
l.bonds = self.NBONH + self.MBONA
l.angles = self.NTHETH + self.MTHETA
l.dihedrals = self.NPHIH + self.MPHIA
l.impropers = 0
l.atom_types = self.NTYPES
l.bond_types = self.NUMBND
l.angle_types = self.NUMANG
l.dihedral_types = self.NPTRA
Shift = 0
if self.__dict__.has_key('BOX'):
l.xlo = 0.0
l.xhi = self.BOX[0]
l.ylo = 0.0
l.yhi = self.BOX[1]
l.zlo = 0.0
l.zhi = self.BOX[2]
if (l.xlo > min(self.X)) or (l.xhi < max(self.X)) or \
(l.ylo > min(self.Y)) or (l.yhi < max(self.Y)) or \
(l.zlo > min(self.Z)) or (l.zhi < max(self.Z)):
# Vikas Modification: Disabling Shifting. This means I am intend to send exact coordinates of each atom and let LAMMPS
# take care of imaging into periodic image cells. If one wants to shift all atoms in the periodic box,
# please uncomment the below 2 lines.
print '(warning: Currently not shifting the atoms to the periodic box)'
#Shift = 1
else:
print '(warning: Guessing at periodic box!)',
l.xlo = min(self.X)
l.xhi = max(self.X)
l.ylo = min(self.Y)
l.yhi = max(self.Y)
l.zlo = min(self.Z)
l.zhi = max(self.Z)
# This doesn't check duplicate values
l.Masses = []
for i in range(l.atom_types):
l.Masses.append(0)
for i in range(self.NATOM):
l.Masses[self.IAC[i] - 1] = self.AMASS[i]
l.Nonbond_Coeffs = []
for i in range(self.NTYPES):
l.Nonbond_Coeffs.append([0,0])
for i in range(self.NTYPES):
j = self.ICO[i * (self.NTYPES + 1)] - 1
if self.CN1[j] == 0.0:
l.Nonbond_Coeffs[i][0] = 0.0
else:
l.Nonbond_Coeffs[i][0] = \
0.25 * (self.CN2[j])**2 / self.CN1[j]
if self.CN2[j] == 0.0:
l.Nonbond_Coeffs[i][1] = 0.0
else:
l.Nonbond_Coeffs[i][1] = \
(self.CN1[j] / self.CN2[j])**(1.0/6.0)
l.Bond_Coeffs = []
for i in range(self.NUMBND):
l.Bond_Coeffs.append([0,0])
for i in range(self.NUMBND):
l.Bond_Coeffs[i][0] = self.RK[i]
l.Bond_Coeffs[i][1] = self.REQ[i]
l.Angle_Coeffs = []
for i in range(self.NUMANG):
l.Angle_Coeffs.append([0,0])
for i in range(self.NUMANG):
l.Angle_Coeffs[i][0] = self.TK[i]
l.Angle_Coeffs[i][1] = (180/math.pi) * self.TEQ[i]
l.Dihedral_Coeffs = []
for i in range(self.NPTRA):
l.Dihedral_Coeffs.append([0,0,0])
for i in range(self.NPTRA):
l.Dihedral_Coeffs[i][0] = self.PK[i]
if self.PHASE[i] == 0:
l.Dihedral_Coeffs[i][1] = 1
else:
l.Dihedral_Coeffs[i][1] = -1
l.Dihedral_Coeffs[i][2] = int(self.PN[i])
l.Atoms = []
for i in range(self.NATOM):
x = self.X[i]
y = self.Y[i]
z = self.Z[i]
if Shift:
while x < l.xlo:
x = x + self.BOX[0]
while x > l.xhi:
x = x - self.BOX[0]
while y < l.ylo:
y = y + self.BOX[1]
while y > l.yhi:
y = y - self.BOX[1]
while z < l.zlo:
z = z + self.BOX[2]
while z > l.zhi:
z = z - self.BOX[2]
l.Atoms.append([0, self.IAC[i], self.CHRG[i]/18.2223, \
x, y, z])
l.Bonds = []
for i in range(l.bonds):
l.Bonds.append([0,0,0])
for i in range(self.NBONH):
l.Bonds[i][0] = self.ICBH[i]
l.Bonds[i][1] = abs(self.IBH[i])/3 + 1
l.Bonds[i][2] = abs(self.JBH[i])/3 + 1
for i in range(self.NBONA):
l.Bonds[self.NBONH + i][0] = self.ICB[i]
l.Bonds[self.NBONH + i][1] = abs(self.IB[i])/3 + 1
l.Bonds[self.NBONH + i][2] = abs(self.JB[i])/3 + 1
l.Angles = []
for i in range(l.angles):
l.Angles.append([0,0,0,0])
for i in range(self.NTHETH):
l.Angles[i][0] = self.ICTH[i]
l.Angles[i][1] = abs(self.ITH[i])/3 + 1
l.Angles[i][2] = abs(self.JTH[i])/3 + 1
l.Angles[i][3] = abs(self.KTH[i])/3 + 1
for i in range(self.NTHETA):
l.Angles[self.NTHETH + i][0] = self.ICT[i]
l.Angles[self.NTHETH + i][1] = abs(self.IT[i])/3 + 1
l.Angles[self.NTHETH + i][2] = abs(self.JT[i])/3 + 1
l.Angles[self.NTHETH + i][3] = abs(self.KT[i])/3 + 1
l.Dihedrals = []
for i in range(l.dihedrals):
l.Dihedrals.append([0,0,0,0,0])
for i in range(self.NPHIH):
l.Dihedrals[i][0] = self.ICPH[i]
l.Dihedrals[i][1] = abs(self.IPH[i])/3 + 1
l.Dihedrals[i][2] = abs(self.JPH[i])/3 + 1
l.Dihedrals[i][3] = abs(self.KPH[i])/3 + 1
l.Dihedrals[i][4] = abs(self.LPH[i])/3 + 1
for i in range(self.NPHIA):
l.Dihedrals[self.NPHIH + i][0] = self.ICP[i]
l.Dihedrals[self.NPHIH + i][1] = abs(self.IP[i])/3 + 1
l.Dihedrals[self.NPHIH + i][2] = abs(self.JP[i])/3 + 1
l.Dihedrals[self.NPHIH + i][3] = abs(self.KP[i])/3 + 1
l.Dihedrals[self.NPHIH + i][4] = abs(self.LP[i])/3 + 1
print 'done.'
return l
else:
print '(Error: Not all the Amber data has been read!)'
#--------------------------------------------------------
def Read_data(self, Filename):
'Read the filename, returning a list of strings'
import string, sys
print 'Reading', Filename + '...',
sys.stdout.flush()
try:
F = open(Filename)
except IOError, Detail:
print '(error:', Detail[1] + '!)'
return
try:
Lines = F.readlines()
except IOError, Detail:
print '(error:', Detail[1] + '!)'
F.close()
return
F.close()
# If the first line is empty, use the Basename
if Filename[-4:] == '.crd':
if string.split(Lines[0]) == []: # This line corresponds to TITLE name in CRD file
Basename = Filename[:string.find(Filename, '.')]
Item_list = [Basename]
print 'Warning: Title not present... Assigning Basename as Title'
else:
Item_list = []
else:
if string.split(Lines[3]) == []: # This line corresponds to TITLE name in TOPOLOGY file
Basename = Filename[:string.find(Filename, '.')]
Item_list = [Basename]
print 'Warning: Title not present... Assigning Basename as Title'
else:
Item_list = []
for Line in Lines:
if Line[0]!='%': #Vikas' Modification: This condition ignores all the lines starting with % in the topology file.
Item_list.extend(string.split(Line))
return Item_list
#--------------------------------------------------------
def Read_CRD(self, Basename):
'Read the Amber coordinate/restart (.crd) file'
# The optional velocities and periodic box size are not yet parsed.
Item_list = self.Read_data(Basename + '.crd')
if Item_list == None:
return
elif len(Item_list) < 2:
print '(error: File too short!)'
return
# Parse the data
if self.__dict__.has_key('ITITL'):
if Pop(Item_list,0) != self.ITITL:
print '(warning: ITITL differs!)',
else:
self.ITITL = Pop(Item_list,0)
print self.ITITL #Vikas Modification : Priting the Title
if self.__dict__.has_key('NATOM'):
if eval(Pop(Item_list,0)) != self.NATOM:
print '(error: NATOM differs!)'
return
else:
self.NATOM = eval(Pop(Item_list,0))
print self.NATOM # Vikas' Modification: Printing number of atoms just to make sure that the program is reading the correct value.
#if len(Item_list) == 1 + 3 * self.NATOM:
# Vikas' Modification: I changed the condition.
if (len(Item_list)%3) != 0:
self.TIME = eval(Pop(Item_list,0))
else:
self.TIME = 0
print self.TIME # Vikas' Modification : Printing simulation time, just to make sure that the program is readint the correct value.
if len(Item_list) < 3 * self.NATOM:
print '(error: File too short!)'
return
self.X = []
self.Y = []
self.Z = []
for i in range(self.NATOM):
self.X.append(eval(Pop(Item_list,0)))
self.Y.append(eval(Pop(Item_list,0)))
self.Z.append(eval(Pop(Item_list,0)))
if (self.NATOM == 1) and len(Item_list):
print '(warning: Ambiguity!)',
if len(Item_list) >= 3 * self.NATOM:
self.VX = []
self.VY = []
self.VZ = []
for i in range(self.NATOM):
self.VX.append(eval(Pop(Item_list,0)))
self.VY.append(eval(Pop(Item_list,0)))
self.VZ.append(eval(Pop(Item_list,0)))
if len(Item_list) >= 3:
self.BOX = []
for i in range(3):
self.BOX.append(eval(Pop(Item_list,0)))
if len(Item_list):
print '(warning: File too large!)',
print 'done.'
self.CRD_is_read = 1
#--------------------------------------------------------
def Read_TOP(self, Basename):
'Read the Amber parameter/topology (.top) file'
Item_list = self.Read_data(Basename + '.top')
if Item_list == None:
return
elif len(Item_list) < 31:
print '(error: File too short!)'
return
# Parse the data
if self.__dict__.has_key('ITITL'):
if Pop(Item_list,0) != self.ITITL:
print '(warning: ITITL differs!)'
else:
self.ITITL = Pop(Item_list,0)
print self.ITITL # Printing Self Title
if self.__dict__.has_key('NATOM'):
if eval(Pop(Item_list,0)) != self.NATOM:
print '(error: NATOM differs!)'
return
else:
self.NATOM = eval(Pop(Item_list,0))
print self.NATOM # Printing total number of atoms just to make sure that thing are going right
self.NTYPES = eval(Pop(Item_list,0))
self.NBONH = eval(Pop(Item_list,0))
self.MBONA = eval(Pop(Item_list,0))
self.NTHETH = eval(Pop(Item_list,0))
self.MTHETA = eval(Pop(Item_list,0))
self.NPHIH = eval(Pop(Item_list,0))
self.MPHIA = eval(Pop(Item_list,0))
self.NHPARM = eval(Pop(Item_list,0))
self.NPARM = eval(Pop(Item_list,0))
self.NEXT = eval(Pop(Item_list,0))
self.NRES = eval(Pop(Item_list,0))
self.NBONA = eval(Pop(Item_list,0))
self.NTHETA = eval(Pop(Item_list,0))
self.NPHIA = eval(Pop(Item_list,0))
self.NUMBND = eval(Pop(Item_list,0))
self.NUMANG = eval(Pop(Item_list,0))
self.NPTRA = eval(Pop(Item_list,0))
self.NATYP = eval(Pop(Item_list,0))
self.NPHB = eval(Pop(Item_list,0))
self.IFPERT = eval(Pop(Item_list,0))
self.NBPER = eval(Pop(Item_list,0))
self.NGPER = eval(Pop(Item_list,0))
self.NDPER = eval(Pop(Item_list,0))
self.MBPER = eval(Pop(Item_list,0))
self.MGPER = eval(Pop(Item_list,0))
self.MDPER = eval(Pop(Item_list,0))
self.IFBOX = eval(Pop(Item_list,0))
self.NMXRS = eval(Pop(Item_list,0))
self.IFCAP = eval(Pop(Item_list,0))
#....................................................
if len(Item_list) < 5 * self.NATOM + self.NTYPES**2 + \
2*(self.NRES + self.NUMBND + self.NUMANG) + \
3*self.NPTRA + self.NATYP:
print '(error: File too short!)'
return -1
self.IGRAPH = []
Pop(Item_list,0)
# A little kludge is needed here, since the IGRAPH strings are
# not separated by spaces if 4 characters in length.
for i in range(self.NATOM):
if len(Item_list[0]) > 4:
Item_list.insert(1, Item_list[0][4:])
Item_list.insert(1, Item_list[0][0:4])
del Item_list[0]
self.IGRAPH.append(Pop(Item_list,0))
# Vikas' Modification : In the following section, I am printing out each quantity which is currently being read from the topology file.
print 'Reading Charges...'
self.CHRG = []
for i in range(self.NATOM):
self.CHRG.append(eval(Pop(Item_list,0)))
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10935 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-05 00:59:03 +08:00
print 'Reading Atomic Number...'
self.ANUMBER = []
for i in range(self.NATOM):
self.ANUMBER.append(eval(Pop(Item_list,0)))
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7046 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-08 07:44:14 +08:00
print 'Reading Atomic Masses...'
self.AMASS = []
for i in range(self.NATOM):
self.AMASS.append(eval(Pop(Item_list,0)))
print 'Reading Atom Types...'
self.IAC = []
for i in range(self.NATOM):
self.IAC.append(eval(Pop(Item_list,0)))
print 'Reading Excluded Atoms...'
self.NUMEX = []
for i in range(self.NATOM):
self.NUMEX.append(eval(Pop(Item_list,0)))
print 'Reading Non-bonded Parameter Index...'
self.ICO = []
for i in range(self.NTYPES**2):
self.ICO.append(eval(Pop(Item_list,0)))
print 'Reading Residue Labels...'
self.LABRES = []
for i in range(self.NRES):
self.LABRES.append(Pop(Item_list,0))
print 'Reading Residues Starting Pointers...'
self.IPRES = []
for i in range(self.NRES):
self.IPRES.append(eval(Pop(Item_list,0)))
print 'Reading Bond Force Constants...'
self.RK = []
for i in range(self.NUMBND):
self.RK.append(eval(Pop(Item_list,0)))
print 'Reading Equilibrium Bond Values...'
self.REQ = []
for i in range(self.NUMBND):
self.REQ.append(eval(Pop(Item_list,0)))
print 'Reading Angle Force Constants...'
self.TK = []
for i in range(self.NUMANG):
self.TK.append(eval(Pop(Item_list,0)))
print 'Reading Equilibrium Angle Values...'
self.TEQ = []
for i in range(self.NUMANG):
self.TEQ.append(eval(Pop(Item_list,0)))
print 'Reading Dihedral Force Constants...'
self.PK = []
for i in range(self.NPTRA):
self.PK.append(eval(Pop(Item_list,0)))
print 'Reading Dihedral Periodicity...'
self.PN = []
for i in range(self.NPTRA):
self.PN.append(eval(Pop(Item_list,0)))
print 'Reading Dihedral Phase...'
self.PHASE = []
for i in range(self.NPTRA):
self.PHASE.append(eval(Pop(Item_list,0)))
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10935 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-05 00:59:03 +08:00
print 'Reading 1-4 Electrostatic Scaling Factor...'
self.SCEEFAC = []
for i in range(self.NPTRA):
self.SCEEFAC.append(eval(Pop(Item_list,0)))
print 'Reading 1-4 Van der Waals Scaling Factor...'
self.SCNBFAC = []
for i in range(self.NPTRA):
self.SCNBFAC.append(eval(Pop(Item_list,0)))
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7046 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-08 07:44:14 +08:00
print 'Reading Solty...' #I think this is currently not used in AMBER. Check it out, though
self.SOLTY = []
for i in range(self.NATYP):
self.SOLTY.append(eval(Pop(Item_list,0)))
#....................................................
if len(Item_list) < 2 * self.NTYPES * (self.NTYPES + 1) / 2:
print '(error: File too short!)'
return -1
print 'Reading LJ A Coefficient...'
self.CN1 = []
for i in range(self.NTYPES * (self.NTYPES + 1) / 2):
self.CN1.append(eval(Pop(Item_list,0)))
print 'Reading LJ B Coefficient...'
self.CN2 = []
for i in range(self.NTYPES * (self.NTYPES + 1) / 2):
self.CN2.append(eval(Pop(Item_list,0)))
#....................................................
if len(Item_list) < 3 * (self.NBONH + self.NBONA) + \
4 * (self.NTHETH + self.NTHETA) + 5 * (self.NPHIH + self.NPHIA):
print '(error: File too short!)'
return -1
print 'Reading Bonds which include hydrogen...'
self.IBH = []
self.JBH = []
self.ICBH = []
for i in range(self.NBONH):
self.IBH.append(eval(Pop(Item_list,0)))
self.JBH.append(eval(Pop(Item_list,0)))
self.ICBH.append(eval(Pop(Item_list,0)))
print 'Reading Bonds which dont include hydrogen...'
self.IB = []
self.JB = []
self.ICB = []
for i in range(self.NBONA):
self.IB.append(eval(Pop(Item_list,0)))
self.JB.append(eval(Pop(Item_list,0)))
self.ICB.append(eval(Pop(Item_list,0)))
print 'Reading Angles which include hydrogen...'
self.ITH = []
self.JTH = []
self.KTH = []
self.ICTH = []
for i in range(self.NTHETH):
self.ITH.append(eval(Pop(Item_list,0)))
self.JTH.append(eval(Pop(Item_list,0)))
self.KTH.append(eval(Pop(Item_list,0)))
self.ICTH.append(eval(Pop(Item_list,0)))
print 'Reading Angles which dont include hydrogen...'
self.IT = []
self.JT = []
self.KT = []
self.ICT = []
for i in range(self.NTHETA):
self.IT.append(eval(Pop(Item_list,0)))
self.JT.append(eval(Pop(Item_list,0)))
self.KT.append(eval(Pop(Item_list,0)))
self.ICT.append(eval(Pop(Item_list,0)))
print 'Reading Dihedrals which include hydrogen...'
self.IPH = []
self.JPH = []
self.KPH = []
self.LPH = []
self.ICPH = []
for i in range(self.NPHIH):
self.IPH.append(eval(Pop(Item_list,0)))
self.JPH.append(eval(Pop(Item_list,0)))
self.KPH.append(eval(Pop(Item_list,0)))
self.LPH.append(eval(Pop(Item_list,0)))
self.ICPH.append(eval(Pop(Item_list,0)))
print 'Reading Dihedrals which dont include hydrogen...'
self.IP = []
self.JP = []
self.KP = []
self.LP = []
self.ICP = []
for i in range(self.NPHIA):
self.IP.append(eval(Pop(Item_list,0)))
self.JP.append(eval(Pop(Item_list,0)))
self.KP.append(eval(Pop(Item_list,0)))
self.LP.append(eval(Pop(Item_list,0)))
self.ICP.append(eval(Pop(Item_list,0)))
#....................................................
if len(Item_list) < self.NEXT + 3 * self.NPHB + 4 * self.NATOM:
print '(error: File too short!)'
return -1
print 'Reading Excluded Atom List...'
self.NATEX = []
for i in range(self.NEXT):
self.NATEX.append(eval(Pop(Item_list,0)))
print 'Reading H-Bond A Coefficient, corresponding to r**12 term for all possible types...'
self.ASOL = []
for i in range(self.NPHB):
self.ASOL.append(eval(Pop(Item_list,0)))
print 'Reading H-Bond B Coefficient, corresponding to r**10 term for all possible types...'
self.BSOL = []
for i in range(self.NPHB):
self.BSOL.append(eval(Pop(Item_list,0)))
print 'Reading H-Bond Cut...' # I think it is not being used nowadays
self.HBCUT = []
for i in range(self.NPHB):
self.HBCUT.append(eval(Pop(Item_list,0)))
print 'Reading Amber Atom Types for each atom...'
self.ISYMBL = []
for i in range(self.NATOM):
self.ISYMBL.append(Pop(Item_list,0))
print 'Reading Tree Chain Classification...'
self.ITREE = []
for i in range(self.NATOM):
self.ITREE.append(Pop(Item_list,0))
print 'Reading Join Array: Tree joining information' # Currently unused in Sander, an AMBER module
self.JOIN = []
for i in range(self.NATOM):
self.JOIN.append(eval(Pop(Item_list,0)))
print 'Reading IRotate...' # Currently unused in Sander and Gibbs
self.IROTAT = []
for i in range(self.NATOM):
self.IROTAT.append(eval(Pop(Item_list,0)))
#....................................................
if self.IFBOX > 0:
if len(Item_list) < 3:
print '(error: File too short!)'
return -1
print 'Reading final residue which is part of solute...'
self.IPTRES = eval(Pop(Item_list,0))
print 'Reading total number of molecules...'
self.NSPM = eval(Pop(Item_list,0))
print 'Reading first solvent moleule index...'
self.NSPSOL = eval(Pop(Item_list,0))
if len(Item_list) < self.NSPM + 4:
print '(error: File too short!)'
return -1
print 'Reading atom per molecule...'
self.NSP = []
for i in range(self.NSPM):
self.NSP.append(eval(Pop(Item_list,0)))
self.BETA = eval(Pop(Item_list,0))
print 'Reading Box Dimensions...'
if self.__dict__.has_key('BOX'):
BOX = []
for i in range(3):
BOX.append(eval(Pop(Item_list,0)))
for i in range(3):
if BOX[i] != self.BOX[i]:
print '(warning: BOX differs!)',
break
del BOX
else:
self.BOX = []
for i in range(3):
self.BOX.append(eval(Pop(Item_list,0)))
#....................................................
if self.IFCAP > 0:
if len(Item_list) < 5:
print '(error: File too short!)'
return -1
print 'Reading ICAP variables::: For details, refer to online AMBER format manual'
self.NATCAP = eval(Pop(Item_list,0))
self.CUTCAP = eval(Pop(Item_list,0))
self.XCAP = eval(Pop(Item_list,0))
self.YCAP = eval(Pop(Item_list,0))
self.ZCAP = eval(Pop(Item_list,0))
#....................................................
if self.IFPERT > 0:
if len(Item_list) < 4 * self.NBPER + 5 * self.NGPER + \
6 * self.NDPER + self.NRES + 6 * self.NATOM:
print '(error: File too short!)'
return -1
print 'Reading perturb variables, 1. Bond, 2. Angles, 3. Dihedrals, etc etc.::: For details, refer to online AMBER format manual'
self.IBPER = []
self.JBPER = []
for i in range(self.NBPER):
self.IBPER.append(eval(Pop(Item_list,0)))
self.JBPER.append(eval(Pop(Item_list,0)))
self.ICBPER = []
for i in range(2 * self.NBPER):
self.ICBPER.append(eval(Pop(Item_list,0)))
self.ITPER = []
self.JTPER = []
self.KTPER = []
for i in range(self.NGPER):
self.ITPER.append(eval(Pop(Item_list,0)))
self.JTPER.append(eval(Pop(Item_list,0)))
self.KTPER.append(eval(Pop(Item_list,0)))
self.ICTPER = []
for i in range(2 * self.NGPER):
self.ICTPER.append(eval(Pop(Item_list,0)))
self.IPPER = []
self.JPPER = []
self.KPPER = []
self.LPPER = []
for i in range(self.NDPER):
self.IPPER.append(eval(Pop(Item_list,0)))
self.JPPER.append(eval(Pop(Item_list,0)))
self.KPPER.append(eval(Pop(Item_list,0)))
self.LPPER.append(eval(Pop(Item_list,0)))
self.ICPPER = []
for i in range(2 * self.NDPER):
self.ICPPER.append(eval(Pop(Item_list,0)))
LABRES = []
for i in range(self.NRES):
LABRES.append(Pop(Item_list,0))
for i in range(self.NRES):
if LABRES[i] != self.LABRES[i]:
print '(warning: BOX differs!)',
break
self.IGRPER = []
for i in range(self.NATOM):
self.IGRPER.append(eval(Pop(Item_list,0)))
self.ISMPER = []
for i in range(self.NATOM):
self.ISMPER.append(eval(Pop(Item_list,0)))
self.ALMPER = []
for i in range(self.NATOM):
self.ALMPER.append(eval(Pop(Item_list,0)))
self.IAPER = []
for i in range(self.NATOM):
self.IAPER.append(eval(Pop(Item_list,0)))
self.IACPER = []
for i in range(self.NATOM):
self.IACPER.append(eval(Pop(Item_list,0)))
self.CGPER = []
for i in range(self.NATOM):
self.CGPER.append(eval(Pop(Item_list,0)))
#....................................................
self.IPOL = 0
if self.IPOL == 1:
if len(Item_list) < self.NATOM:
print '(error: File too short!)'
return -1
print 'Reading Polarizability Data. For details, refer to online AMBER format manual'
self.ATPOL = []
for i in range(self.NATOM):
self.ATPOL.append(eval(Pop(Item_list,0)))
if self.IFPERT == 1:
if len(Item_list) < self.NATOM:
print '(error: File too short!)'
return -1
self.ATPOL1 = []
for i in range(self.NATOM):
self.ATPOL1.append(eval(Pop(Item_list,0)))
#....................................................
if len(Item_list):
print '(warning: File too large!)',
print 'done.'
self.TOP_is_read = 1
#============================================================
def Find_Amber_files():
'Look for sets of Amber files to process'
'''If not passed anything on the command line, look for pairs of
Amber files (.crd and .top) in the current directory. For
each set if there is no corresponding Lammps file (data.), or it is
older than any of the Amber files, add its basename to a list of
strings. This list is returned by the function'''
# Date and existence checks not yet implemented
import os, sys
Basename_list = []
# Extract basenames from command line
for Name in sys.argv[1:]:
if Name[-4:] == '.crd':
Basename_list.append(Name[:-4])
else:
if Name[-4:] == '.top':
Basename_list.append(Name[:-4])
else:
Basename_list.append(Name)
# Remove duplicate basenames
for Basename in Basename_list[:]:
while Basename_list.count(Basename) > 1:
Basename_list.remove(Basename)
if Basename_list == []:
print 'Looking for Amber files...',
Dir_list = os.listdir('.')
Dir_list.sort()
for File in Dir_list:
if File[-4:] == '.top':
Basename = File[:-4]
if (Basename + '.crd') in Dir_list:
Basename_list.append(Basename)
if Basename_list != []:
print 'found',
for i in range(len(Basename_list)-1):
print Basename_list[i] + ',',
print Basename_list[-1] + '\n'
if Basename_list == []:
print 'none.\n'
return Basename_list
#============================================================
def Convert_Amber_files():
'Handle the whole conversion process'
print
print 'Welcome to amber2lammps, a program to convert Amber files to Lammps format!'
print
Basename_list = Find_Amber_files()
for Basename in Basename_list:
a = Amber()
a.Read_CRD(Basename)
if a.CRD_is_read:
a.Read_TOP(Basename)
if a.TOP_is_read:
l = a.Coerce_to_Lammps()
l.Write_Lammps(Basename)
del l
del a
print
#============================================================
Convert_Amber_files()