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dhdl_legends.py
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dhdl_legends.py
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class Custom_Legends:
def __init__(self):
self.legend=[]
self.legend1=[]
self.legend2=[]
self.legend3=[]
self.legend.append(r'@ legend on')
self.legend.append(r'@ legend box on')
self.legend.append(r'@ legend loctype view')
self.legend.append(r'@ legend 0.78, 0.8')
self.legend.append(r'@ legend length 2')
self.legend.append(r'@ s0 legend "Potential Energy (kJ/mol)"')
self.legend.append(r'@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000"')
self.legend.append(r'@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.0000"')
self.legend.append(r'@ s3 legend "dH/d\xl\f{} restraint-lambda = 0.0000"')
self.legend1=self.legend.copy()
self.legend2=self.legend.copy()
self.legend3=self.legend.copy()
self.legend1.append(r'@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)"')
self.legend1.append(r'@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 1.0000, 0.0000)"')
self.legend1.append(r'@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.0000)"')
self.legend1.append(r'@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.0100)"')
self.legend1.append(r'@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.0200)"')
self.legend1.append(r'@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.0400)"')
self.legend1.append(r'@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.0800)"')
self.legend1.append(r'@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.1600)"')
self.legend1.append(r'@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.3200)"')
self.legend1.append(r'@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.6400)"')
self.legend1.append(r'@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)"')
self.legend1.append(r'@ s15 legend "pV (kJ/mol)"')
self.legend2.append(r'@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)"')
self.legend2.append(r'@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 1.0000, 0.0000)"')
self.legend2.append(r'@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 0.0000)"')
self.legend2.append(r'@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)"')
self.legend2.append(r'@ s8 legend "pV (kJ/mol)"')
self.legend3.append(r'@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)"')
self.legend3.append(r'@ s5 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)"')
self.legend3.append(r'@ s6 legend "pV (kJ/mol)"')
"""
if int(self.stage) < 5:
if self.scheme == 1:
return self.legend3
elif self.scheme == 2:
return self.legend2
elif self.scheme == 3:
return self.legend1
elif int(self.stage) > 4:
if self.scheme == 1:
return self.legend2
elif self.scheme == 2:
return self.legend1
"""