Enabled & functioning edrfile reader.

This commit is contained in:
Niels Müller
2016-09-27 15:45:12 +02:00
parent db06925a0d
commit 9cf16bc602
5 changed files with 69 additions and 20 deletions

View File

@ -183,6 +183,30 @@ cdef class TPXReader:
types += mol_type * nmol
return np.array(types)
@property
def nsteps(self):
return self.input_record.nsteps
@property
def nstxout(self):
return self.input_record.nstxout
@property
def nstvout(self):
return self.input_record.nstvout
@property
def nstfout(self):
return self.input_record.nstfout
@property
def nstxout_compressed(self):
return self.input_record.nstxout_compressed
@property
def nstenergy(self):
return self.input_record.nstenergy
def __cinit__(self, filename):
filename = cstr(filename)