def draw_win_flist(feal_list, title='feal_', winsize=10, slide=10):
N = len(feal_list)
fnum=0
for idx in range(0, N, slide):
f = np.mean(feal_list[idx:min(N,idx+winsize)], axis=0)
P.feadist(f, title+'_%03d' % fnum)
fnum += 1
def draw_windows(rmslist, title='feal_', winsize=10, slide=10):
feallist = []
N = len(rmslist)
fnum=0
for idx in range(0, N, slide):
f = get_feal(rmslist[idx:min(N,idx+winsize)])
P.feadist(f, title+'_%03d' % fnum)
fnum += 1
def draw_feal(self, trnum=None, norm=10):
if trnum is None:
flist = self.all_feal()
agg = np.mean(flist, axis=0)
P.feadist(agg, 'feal_global_%s' % self.r.get('name'), norm=norm)
else:
flist = [self.feal_atemp(i, scaleto=norm) for i in self.rmsd[trnum]]
agg = np.mean(flist, axis=0)
P.feadist(agg, 'feal_global_%s_%d' % (self.r.get('name'), trnum), norm=norm)
def plot_seq(rms_list, title, wsize=10, slide=10, witherror=False):
N = len(rms_list)
fnum = 0
for i in range(0, len(rms_list), slide):
if witherror:
feal, var = get_feal_var(rms_list[i:min(i+slide,N)])
P.feadist(feal, title+'_%04d' % fnum, err=var)
else:
feal = get_feal(rms_list[i:min(i+slide,N)])
P.feadist(feal, title+'_%04d' % fnum)
fnum += 1
def drawLandscape(self, idxList, title): feal = np.mean([self.E.feal_list[i] for i in idxList], axis=0) var = np.std([self.E.feal_list[i] for i in idxList], axis=0) P.feadist(feal, title, err=var, pcount=len(idxList), norm=10, negval=True)