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src/multiego/io.py

Lines changed: 3 additions & 3 deletions
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@@ -657,8 +657,8 @@ def print_stats(meGO_LJ):
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\t- Sigma range is: [{intrad_a_s_min_contacts:5.3f}:{intrad_a_s_max_contacts:5.3f}] [{interm_a_s_min_contacts:5.3f}:{interm_a_s_max_contacts:5.3f}] nm
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\t- RELEVANT MDP PARAMETERS:
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\t- Suggested rlist value: {1.1*2.5*max(meGO_LJ['sigma'].max(),0.5):4.2f} nm
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\t- Suggested cut-off value: {2.5*max(meGO_LJ['sigma'].max(),0.5):4.2f} nm
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\t- Suggested rlist value: {1.1*2.5*max(meGO_LJ['sigma'].max(), 0.5):4.2f} nm
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\t- Suggested cut-off value: {2.5*max(meGO_LJ['sigma'].max(), 0.5):4.2f} nm
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"""
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)
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@@ -873,7 +873,7 @@ def get_name(parameters):
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if parameters.egos == "mg":
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name = f"{parameters.system}_{parameters.egos}"
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else:
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name = f"{parameters.system}_{parameters.egos}_epsis_intra{ '-'.join(np.array(parameters.multi_epsilon, dtype=str)) }_{parameters.inter_epsilon}"
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name = f"{parameters.system}_{parameters.egos}_epsis_intra{'-'.join(np.array(parameters.multi_epsilon, dtype=str))}_{parameters.inter_epsilon}"
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return name
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