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Update RLSim.py #2

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Update RLSim.py #2

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4 changes: 2 additions & 2 deletions MDSimulation/Alanine dipeptide/RL/directional/angles/RLSim.py
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Original file line number Diff line number Diff line change
Expand Up @@ -326,7 +326,7 @@ def runSimulation(self, R=5000, N=1,s=1000, method='RL'):
trjs = comb_trj1
trj1_theta = self.map_angles(trj1) # changed for angles to display
print('trj1_theta', len(trj1_theta), len(trj1_theta[0]))
trj1_Ps_theta, index = self.PreSamp(trj1_theta, myn_clusters = 10) # pre analysis (least count)
trj1_Ps_theta, index = self.PreSamp(trj1_theta, myn_clusters = 1) # pre analysis (least count)
trj1_Ps_w_theta, index_w = self.PreSamp(trj1_theta, myn_clusters = 100) # for updating the weights
print('trj1_Ps_theta', len(trj1_Ps_theta), len(trj1_Ps_theta[0]))

Expand Down Expand Up @@ -361,7 +361,7 @@ def runSimulation(self, R=5000, N=1,s=1000, method='RL'):
com_trjs = trjs.join(trj1)
trjs = com_trjs
trjs_theta = np.array(self.map_angles(trjs))
trjs_Ps_theta, index = self.PreSamp(trjs_theta, myn_clusters = 10)
trjs_Ps_theta, index = self.PreSamp(trjs_theta, myn_clusters = 1)
trjs_Ps_w_theta, index_w = self.PreSamp(trjs_theta, myn_clusters = 200)
newPoints_index_orig = self.findStarting(trjs_Ps_theta, index, W_1, starting_n = N , method = 'RL')
newPoints = trjs[newPoints_index_orig[0]]
Expand Down