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])