import geomUtility
#initialize parameters
#seed = 200
numIter = 20000
theory = ' b3lyp/6-31G(d) '
numprocessors = 8
memory = ' 1000MB '
multi = ' 2'
#file = open(sys.argv[1],'r')
inertia = open('inertia.dat', 'r')
result = open('dihed_energy.out', 'w')
outputName = '0.log'
energy = readGeomFc.readHFEnergy(outputName)
outFile = open('0.log', 'r')
(geom, Mass) = readGeomFc.readGeom(outFile)
(rotors) = readGeomFc.readGeneralInertia(inertia, Mass)
numRotors = len(rotors) - 1
atoms = readGeomFc.getAtoms(Mass)
diheds = numRotors * [0]
for i in range(numRotors):
result.write('%10.3f' % diheds[i])
result.write('%14.7f' % energy + '\n')
for i in range(12**(numRotors)):
# diheds = random.rand(len(rotors)-1)*360
import geomUtility
#initialize parameters
#seed = 200
numIter = 20000
theory = ' b3lyp/6-31G(d) '
numprocessors = 8
memory = ' 1000MB '
multi = ' 2'
#file = open(sys.argv[1],'r')
inertia = open('inertia.dat','r')
result = open('dihed_energy.out','w')
outputName = '0.log'
energy = readGeomFc.readHFEnergy(outputName)
outFile = open('0.log','r')
(geom,Mass) = readGeomFc.readGeom(outFile)
(rotors) = readGeomFc.readGeneralInertia(inertia,Mass)
numRotors = len(rotors)-1
atoms = readGeomFc.getAtoms(Mass)
diheds=numRotors*[0]
for i in range(numRotors):
result.write('%10.3f'%diheds[i])
result.write('%14.7f'%energy+'\n')
import sys
sys.path.append('/home/sandeeps/program/CanTherm')
import readGeomFc
import os
from numpy import *
import geomUtility
import Gnuplot, Gnuplot.funcutils
#inputFiles = ['1220.log','0120.log','1000.log','1120.log','2101.log','2120.log']
inputFiles = ['022.log','112.log','012.log','120.log']
#inputFiles = ['12211.log','02211.log','22211.log','11011.log','11022.log']
#inputFiles = ['111122.log','212211.log', '102022.log', '002022.log', '212122.log', '022022.log']
harmonics = file('harmonics.dat_ring','w')
energy_base = readGeomFc.readHFEnergy(inputFiles[0][:-4]+'_rot0_6.log')
numRotors = 4
harmonics.write(str(len(inputFiles))+'\n')
for files in inputFiles:
y = matrix(zeros((13,1),dtype=float))
x = matrix(zeros((13,11),dtype=float))
energy = readGeomFc.readHFEnergy(files[:-4]+'_rot0_6.log')
# harmonics.write(files+'\n')
(geom,Mass) = readGeomFc.readGeom(open(files,'r'))
inertia = open('inertia.dat','r')
(rotors) = readGeomFc.readGeneralInertia(inertia,Mass)
if (files == inputFiles[0]):
K = geomUtility.calculateD32(geom,Mass,rotors)
detD = 1.0
for i in range(numRotors):
print K[i],
# the inertia data
import sys
sys.path.append('/home/sandeeps/program/CanTherm')
import readGeomFc
import os
from numpy import *
import geomUtility
#inputFiles = ['1220.log','0120.log','1000.log','1120.log','2101.log','2120.log']
inputFiles = ['022.log', '112.log', '012.log', '120.log']
#inputFiles = ['12211.log','02211.log','22211.log','11011.log','11022.log']
#inputFiles = ['111122.log','212211.log', '102022.log', '002022.log', '212122.log', '022022.log']
harmonics = file('harmonics.dat_ring', 'w')
energy_base = readGeomFc.readHFEnergy(inputFiles[0][:-4] + '_rot0_6.log')
numRotors = 4
harmonics.write(str(len(inputFiles)) + '\n')
for files in inputFiles:
y = matrix(zeros((13, 1), dtype=float))
x = matrix(zeros((13, 11), dtype=float))
energy = readGeomFc.readHFEnergy(files[:-4] + '_rot0_6.log')
# harmonics.write(files+'\n')
(geom, Mass) = readGeomFc.readGeom(open(files, 'r'))
inertia = open('inertia.dat', 'r')
(rotors) = readGeomFc.readGeneralInertia(inertia, Mass)
if (files == inputFiles[0]):
K = geomUtility.calculateD32(geom, Mass, rotors)
detD = 1.0
for i in range(numRotors):
print(K[i])
