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config.ini

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@@ -18,7 +18,7 @@ BURNIN = 1000
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T_INIT = 2.0
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T_FINAL = 0.01
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METHOD = Metropolis
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BETWEEN_FAMILIES_PENALTY = False
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;BETWEEN_FAMILIES_PENALTY = False
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; Molecular Dynamics
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INITIAL_STRUCTURE_TYPE = rw

config_auto.ini

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####################
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# This is automatically generated config file.
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# Generated at: 2025-04-22T13:12:24.198124
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# Generated at: 2025-04-24T09:13:12.378708
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# Notes:
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# Some fields require units. Units are represented as objects from mm.units module.
@@ -96,9 +96,6 @@ BW_STRENGTHS = []
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; It true if the penalty is applied for situations mi<mj<ni<nj and mi=nj, and false if it is applied only for mi=nj., type: bool, default: True
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CROSS_LOOP = True
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; Penalty for LEF2s that are crossing LEFs., type: bool, default: True
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BETWEEN_FAMILIES_PENALTY = False
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; CTCF binding coefficient., type: float, default: 1.0
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BIND_COEFF = 1.0
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@@ -117,8 +114,8 @@ SIMULATION_TYPE = MD
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; The step of the integrator., type: Quantity, default: 100 femtosecond
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INTEGRATOR_STEP = 100.0 femtosecond
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; Path to XML file with forcefield., type: str, default: /home/skorsak/Projects/mine/pyLoopSage/loopsage/forcefields/classic_sm_ff.xml
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FORCEFIELD_PATH = /home/skorsak/Projects/mine/pyLoopSage/loopsage/forcefields/classic_sm_ff.xml
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; Path to XML file with forcefield., type: str, default: /home/skorsak/.pyenv/versions/openmm/lib/python3.10/site-packages/loopsage/forcefields/classic_sm_ff.xml
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FORCEFIELD_PATH = /home/skorsak/.pyenv/versions/openmm/lib/python3.10/site-packages/loopsage/forcefields/classic_sm_ff.xml
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; Angle force strength., type: float, default: 200.0
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ANGLE_FF_STRENGTH = 200.0

loopsage/__init__.py

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# Importing specific functions or classes from submodules
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from .run import main
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__version__ = "1.1.1"
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__version__ = "1.1.2"

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