예제 #1
0
#print 'ff', result

ww1=(math.exp((D1-D2)/0.1))
ww2=e**((D1-D2)/0.1)

print ww1,ww2

#### starting conditions
CV_file='rmsd.dat'
N=6 #number of points
CVini=1
CVend=200
L=CVend-CVini #initial dimensions
#########################################

P1=load_data_range(CV_file,N,CVini,CVend)
print P1.shape
print L
rn=(random.randint(0, L))
print rn
print P1

print '#####################'
#call delrn
P2=delrn(P1,rn)
print P2
#get the error
E=getE(P1,P2)
print E

###############################
예제 #2
0
	parser.add_argument('endCV', type=int, help="Index (column) of the last CV to be mapped.")
        return parser
#------------------------------
_p    = _make_parser()
__doc__ += _p.format_help()
######################################################
if __name__ == '__main__':
        args = _p.parse_args()

	#######################################
	############ MAP2CURVE ################
	####################################### 
	## loading pcurve state
	N, DIM, Min, Mout, smooth, Niter, Ps, Psout, converg, free_energy, allpoints, closeP, closeI, closePP, closeII = loadpcurve(args.pcurveFile) 
	# loading CVs to be mapped on the pcurve 
	P1=load_data_range(args.cvFile,N,args.iniCV,args.endCV)
	DIM_new=args.endCV-args.iniCV

	############################################################
	#Creating the matrix (Z values) of 'Min' X 'DIM_new' 
	#Calculation of mean and std values
	############################################################
	CVMT=[]
	CVDT=[]	
	CVDATAT=[]
	for q in range(Min):
		indexes=allpoints[q]
		CVM=[]
		CVD=[]
		CVDATA=[]
		for i in range(DIM_new):
예제 #3
0
        p.add_argument('N', type=int, help="Number of points",default=50)
	p.add_argument('CVini', type=int, help="Initial column",default=1)
	p.add_argument('CVend', type=int, help="Number of points",default=100)
        p.add_argument('IN_file', help="Input file containing the collection of N dimensional points to be sammon projected in a low dimensioanl space")
        return p
#--------------------------------
_p    = _make_parser()
__doc__ += _p.format_help()


######################################################
if __name__ == '__main__':
        args = _p.parse_args()

	L=args.CVend-args.CVini+1 
	P1=load_data_range(args.IN_file,args.N,args.CVini,args.CVend)

	print L
	OI=[]
	dd=40
	for i in range(dd,L):
		print i

	EF=[]
	deletedCVs=[]
	for i in range(L-1):
		if i==0:
			Plast=P1

		#get maximal
        	for j in range (i,L):