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reworked read_cycles routine to support new HalfCycle functionality
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Luca Babetto committed Apr 7, 2022
1 parent 01b3ee1 commit 172a4c3
Showing 1 changed file with 73 additions and 61 deletions.
134 changes: 73 additions & 61 deletions echemsuite/cellcycling/read_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -103,26 +103,19 @@ class Cycle:
Contains the charge and discharge half-cycles
"""

def __init__(self, number: int):
self._number = number
self._hidden: bool = False

# initialized by add_charge
self._charge: HalfCycle = None
def __init__(self, number: int, charge=None, discharge=None):

# initialized by add_discharge
self._discharge: HalfCycle = None

# initialized by calculate_efficiencies
self._coulomb_efficiency: np.float64 = None
self._energy_efficiency: np.float64 = None
self._voltage_efficiency: np.float64 = None
self._number = number
self._charge: HalfCycle = charge
self._discharge: HalfCycle = discharge

def add_charge(self, charge):
self._charge = charge
self._hidden: bool = False

def add_discharge(self, discharge):
self._discharge = discharge
(
self._coulomb_efficiency,
self._energy_efficiency,
self._voltage_efficiency,
) = self.calculate_efficiencies()

# CYCLE NUMBER
@property
Expand Down Expand Up @@ -167,6 +160,7 @@ def current(self):
return self.charge.current
elif self.discharge and not self.charge:
return self.discharge.current

# POWER
@property
def power(self):
Expand Down Expand Up @@ -217,11 +211,10 @@ def calculate_efficiencies(self):
)
self._voltage_efficiency = self._energy_efficiency / self._coulomb_efficiency * 100

return (
self._coulomb_efficiency,
self._energy_efficiency,
self._voltage_efficiency,
)
return self._coulomb_efficiency, self._energy_efficiency, self._voltage_efficiency

else:
return None, None, None

# EFFICIENCIES
@property
Expand Down Expand Up @@ -506,7 +499,7 @@ def total_energy(self):


def build_DTA_cycles(filelist, clean):
"""builds a list of cycles from a list containing charge/discharge file paths
"""builds a list of cycles from a list containing charge/discharge file paths from
Parameters
Expand Down Expand Up @@ -588,30 +581,25 @@ def build_DTA_cycles(filelist, clean):
cycle_number = 0

while halfcycles:
cycle = Cycle(cycle_number)
half = halfcycles.pop(0)
if half.halfcycle_type == "charge":
charge = half
cycle.add_charge(charge)
try:
discharge = halfcycles.pop(0)
cycle.add_discharge(discharge)
cycle = Cycle(number=cycle_number, charge=charge, discharge=discharge)
except:
cycle = Cycle(number=cycle_number, charge=charge, discharge=None)
pass
else:
discharge = half
cycle.add_discharge(discharge)
cycle = Cycle(number=cycle_number, charge=None, discharge=discharge)
cycles.append(cycle)
cycle_number += 1

for cycle in cycles:

cycle.calculate_efficiencies()

if cycle.energy_efficiency and cycle.energy_efficiency > 100 and clean:
cycle._hidden = True
print(f"Cycle {cycle.number} hidden due to unphsyical nature")

elif not cycle.charge or not cycle.discharge and clean:
cycle._hidden = True
print(f"Cycle {cycle.number} hidden due to missing charge/discharge")
Expand All @@ -620,6 +608,23 @@ def build_DTA_cycles(filelist, clean):


def read_mpt_cycles(filelist, clean):
"""reads a list of cycles from a list containing cell cycling file paths from BIOLOGIC
instruments (.mpt files)
Parameters
----------
filelist : list
file list containing .mpt file paths.
clean : bool
if True, only displays cycles with physical meaning (efficiencies < 100% and both charge +
discharge available). If False (default), load everything.
Returns
-------
cycles : list
list containing various Cycles objects built according to the given list pairs
"""

cycles = []

Expand Down Expand Up @@ -695,45 +700,52 @@ def read_mpt_cycles(filelist, clean):
first_row = delims[current_mpt_cycle_num][1]
last_row = delims[current_mpt_cycle_num][2] + 1

charge = (
data["Time (s)"][first_row:last_row][data["ox/red"] == 1],
data["Voltage vs. Ref. (V)"][first_row:last_row][data["ox/red"] == 1],
data["Current (A)"][first_row:last_row][data["ox/red"] == 1],
)

discharge = (
data["Time (s)"][first_row:last_row][data["ox/red"] == 0],
data["Voltage vs. Ref. (V)"][first_row:last_row][data["ox/red"] == 0],
data["Current (A)"][first_row:last_row][data["ox/red"] == 0],
)

missing_discharge = False
try:
charge = HalfCycle(
data["Time (s)"][first_row:last_row][data["ox/red"] == 1],
data["Voltage vs. Ref. (V)"][first_row:last_row][data["ox/red"] == 1],
data["Current (A)"][first_row:last_row][data["ox/red"] == 1],
"charge",
)
except:
charge = None

try:
cycle = Cycle(cycle_number)
cycle.add_charge(charge)
cycle.add_discharge(discharge)
discharge = HalfCycle(
data["Time (s)"][first_row:last_row][data["ox/red"] == 0],
data["Voltage vs. Ref. (V)"][first_row:last_row][data["ox/red"] == 0],
data["Current (A)"][first_row:last_row][data["ox/red"] == 0],
"discharge",
)
except:
discharge = None

cycle = Cycle(number=cycle_number, charge=charge, discharge=discharge)

cycle.calculate_efficiencies()
if charge and discharge:
unphysical = (
cycle.energy_efficiency > 100,
cycle.coulomb_efficiency > 100,
cycle.voltage_efficiency > 100,
)
except IndexError:
unphysical = [False]
missing_discharge = True

# fmt: off
if missing_discharge:
print(f"Warning: cycle {cycle._number} will be discarded "
"due to missing discharge data")
cycle._hidden = True
elif any(unphysical) and clean:
print(f"Warning: cycle {cycle._number} will be discarded "
"due to unphysical efficiencies")

elif charge and not discharge and clean:
print(
f"WARNING: cycle {cycle._number} will be discarded due to missing discharge data"
)
cycle._hidden = True

elif discharge and not charge and clean:
print(
f"WARNING: cycle {cycle._number} will be discarded due to missing charge data"
)
cycle._hidden = True

if any(unphysical) and clean:
print(
f"WARNING: cycle {cycle._number} will be discarded due to unphysical efficiencies"
)
cycle._hidden = True
# fmt:on

cycles.append(cycle)

Expand Down

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