amberparm_angle_to_lt.py
b0dec93ffb44lammps-icms

amberparm_angle_to_lt.py
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			#!/usr/bin/env python

			import sys

			lines_gaff = sys.stdin.readlines()
			angle_style_name = 'harmonic'

			sys.stdout.write(' write_once("In Settings") {\n')

			for i in range(0, len(lines_gaff)):
			line = lines_gaff[i]
			atypes = line[:8].split('-')
			atype1 = atypes[0].strip()
			atype2 = atypes[1].strip()
			atype3 = atypes[2].strip()
			at1 = atype1.replace('X','*')
			at2 = atype2.replace('X','*')
			at3 = atype3.replace('X','*')
			angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3

			tokens= line[8:].split()
			keq = tokens[0]
			req = tokens[1]
			comments=' '.join(tokens[2:])
			sys.stdout.write(' angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req+' # '+comments+'\n')

			sys.stdout.write(' } # (end of angle_coeffs)\n')
			sys.stdout.write('\n')
			sys.stdout.write(' write_once("Data Angles By Type") {\n')

			for i in range(0, len(lines_gaff)):
			line = lines_gaff[i]
			atypes = line[:8].split('-')
			atype1 = atypes[0].strip()
			atype2 = atypes[1].strip()
			atype3 = atypes[2].strip()
			at1 = atype1.replace('X','*')
			at2 = atype2.replace('X','*')
			at3 = atype3.replace('X','*')
			angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3

			#tokens= line[8:].split()
			#keq = tokens[0]
			#req = tokens[1]
			#comments=' '.join(tokens[2:])
			sys.stdout.write(' '+angletype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+'\n')

			sys.stdout.write(' } # (end of Angles By Type)\n')
			sys.stdout.write('\n')