Closed DavideTisi closed 3 years ago
I added two interfaces in common.py that can be used as follow for numpy traj
ltot = 64604
l = ltot //2+1
vdab=np.zeros((4,2,l,3))
for i in range(4):
start = i*ltot
vdab[i,:,:,:] = analyze_vdos_numpy(pos,vel,types,box,nstep=ltot,start=start)
for lammps traj
analyze_vdos_lammps(traj,nstep=None,start=0,resetAccess=True,print=print)
where resetAccess=True
means that at the end of the computation it sets again:
if (resetAccess):
traj.setAccessWindowSize(traj.getNtimesteps())
traj.setAccessStart(0)
the vibrational spectrum now works and give a matrix vdos(ntypes, freq, Cartesian_coordinate). cannot restart directly the computation from a specific step a complete initialization of traj is needed