err1 = rmse(fce0,fce1)
q1 = uqi(fce0,fce1)
err2 = rmse(fce0,fce2)
q2 = uqi(fce0,fce2)
axarr[1,0].scatter(fce0, fce1,c='blue')
axarr[1,0].scatter(fce0, fce2,c='red')
axarr[1,0].set_xlabel('qF:rmse=%.4f, uqi=%.4f\nmmF:rmse=%.4f, uqi=%.4f'%(err1,q1,err2,q2))
err1 = rmse(trq0,trq1)
q1 = uqi(trq0,trq1)
err2 = rmse(trq0,trq2)
q2 = uqi(trq0,trq2)
axarr[1,1].scatter(trq0, trq1,c='blue')
axarr[1,1].scatter(trq0, trq2,c='red')
axarr[1,1].set_xlabel('qT:rmse=%.4f, uqi=%.4f\nmmT:rmse=%.4f, uqi=%.4f'%(err1,q1,err2,q2))
plt.savefig('corr.png')
if __name__ == '__main__':
order = 3
calculator = EFT_calculator(order)
t0 = time()
cc = Classical_calculator()
#acalculator.setup('grid_data.txt')
calculator.setup('grid.dat')
#calculator.fill_grid(cc)
t1 = time()
print 'took %.1f s to fill the grid' % (t1 - t0)
test_random_set(sys.argv[1]) # a file with a list of location of QM .log file
$SYSTEM MWORDS=500 MEMDDI=500 $END
-$CONTRL EXETYP=CHECK $END
$CONTRL MAXIT=200 $END
-$STATPT OPTTOL=1.0E-5 $END
-$STATPT NSTEP=300 $END
-$DFT NTHE=36 NPHI=72 $END
$SCF DIRSCF=.T. $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=2 NPFUNC=2 DIFFSP=.T. DIFFS=.T. $END
$GUESS GUESS=HUCKEL $END
$DATA
--Cartesian coordinates with C1 symmetry as follows:
C1
"""
calculator = EFT_calculator()
calculator.setup()
# Please change the following code to whatever needed to generate the input
# coordinates files
# Please make sure to carry the id number along with the results
root = 'pdbRQ.dat'
if not os.path.exists(root): os.mkdir(root)
def mol2mol_init(ele):
mol = [[i, 0.0, 0.0, 0.0] for i in ele]
return mol
size = 200
folder_id = 0
file_count = 0
#for i in range(2, 3):
name = 'test%04d.inp' % i
coors = load_coordinates(name)
eft = calculator.eval(coors[:3], coors[3:])
Ofile.write('%s %12.7f\n'%(name, eft[0]))
Ofile.flush()
fout1.write('%s %12.7f %12.7f %12.7f\n'%(name, eft[1], eft[2], eft[3]))
fout1.flush()
fout2.write('%s %12.7f %12.7f %12.7f\n'%(name, eft[4], eft[5], eft[6]))
fout2.flush()
ener.append(eft[0])
force.append(eft[1:4])
torque.append(eft[4:7])
t1 = time()
print 'took %.1f s to evaluate the random set' % (t1 - t0)
Ofile.close()
fout1.close()
fout2.close()
return ener, force, torque
if __name__ == '__main__':
order = 2
calculator = EFT_calculator(order)
t0 = time()
calculator.setup('grid.dat')
t1 = time()
print 'took %.1f s to fill the grid' % (t1 - t0)
ener, force, torque = test_random_set()