diff --git a/MDSimulation/Alanine dipeptide/RL/directional/angles/RLSim.py b/MDSimulation/Alanine dipeptide/RL/directional/angles/RLSim.py index 46749a6..54b8642 100644 --- a/MDSimulation/Alanine dipeptide/RL/directional/angles/RLSim.py +++ b/MDSimulation/Alanine dipeptide/RL/directional/angles/RLSim.py @@ -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])) @@ -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]]