#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 ###############################
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):
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):
