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Fix ntwx bug in GamdLogger #38

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Fix ntwx bug in GamdLogger #38

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9 changes: 7 additions & 2 deletions gamd/GamdLogger.py
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Original file line number Diff line number Diff line change
Expand Up @@ -83,7 +83,7 @@ class GamdLogger:

def __init__(self, filename, mode, integrator, simulation,
first_boost_type, first_boost_group,
second_boost_type, second_boost_group):
second_boost_type, second_boost_group, statistics_interval=500):
"""
Parameters
----------
Expand All @@ -95,13 +95,15 @@ def __init__(self, filename, mode, integrator, simulation,
:param first_boost_group: The group associated with the 1st boost type. Empty double quoted string for total.
:param second_boost_type: The simple boost type to record (no dual types)
:param second_boost_group: The group associated with the 2nd boost type. Empty double quoted string for total.
:param statistics_interval: The interval at which statistics are saved (default: 500)

"""

self.filename = filename
self.gamdLog = open(filename, mode)
self.integrator = integrator
self.simulation = simulation
self.statistics_interval = statistics_interval
self.tracked_values = []

if first_boost_type == BoostType.DUAL_TOTAL_DIHEDRAL or second_boost_type == BoostType.DUAL_TOTAL_DIHEDRAL:
Expand Down Expand Up @@ -146,7 +148,10 @@ def write_to_gamd_log(self, step):
first_effective_harmonic_constant = self.tracked_values[0].get_reporting_effective_harmonic_constant()
second_effective_harmonic_constant = self.tracked_values[1].get_reporting_effective_harmonic_constant()

self.gamdLog.write("\t" + str(1) + "\t" + str(step * 1) + "\t" +
# Calculate ntwx as the number of times statistics have been written
ntwx = step // self.statistics_interval

self.gamdLog.write("\t" + str(ntwx) + "\t" + str(step) + "\t" +
first_energy + "\t" +
second_energy + "\t" +
first_force_scaling_factor + "\t" +
Expand Down
6 changes: 4 additions & 2 deletions gamd/runners.py
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Original file line number Diff line number Diff line change
Expand Up @@ -312,7 +312,8 @@ def register_gamd_logger(self, restart):
simulation, self.gamd_simulation.first_boost_type,
self.gamd_simulation.first_boost_group,
self.gamd_simulation.second_boost_type,
self.gamd_simulation.second_boost_group)
self.gamd_simulation.second_boost_group,
self.config.outputs.reporting.statistics_interval)
if not restart:
gamd_logger.write_header()
else:
Expand All @@ -337,7 +338,8 @@ def register_gamd_reweighting_logger(self, restart):
self.gamd_simulation.first_boost_type,
self.gamd_simulation.first_boost_group,
self.gamd_simulation.second_boost_type,
self.gamd_simulation.second_boost_group)
self.gamd_simulation.second_boost_group,
self.config.outputs.reporting.statistics_interval)
if not restart:
gamd_reweighting_logger.write_header()
else:
Expand Down