# Genetic Algorithm Machine Learning
# Total number of charge_pairs are: < 50 >

# symmetry_list: < [[1,9],[2,10],[3,7],[4,8],[13,14],[16,17,19,20],[22,23,24],[15,18],5,6,11,12,21] >
# offset_list: < [1,11] >
# offset_nm: < 5 >
# counter_list: <  >
# pn_limit: < 3n >

# ratio: (ML:Average:Mutation) < 0:0:1 >
# using ratio: (ML:Average:Mutation) < 0.0:0.0:1.0 >
# threshold: < 0.8 >
# total_charge: < 0.8 >

# bool_neutral: < False >
# bool_nozero: < True >

# file_path: < BPYR_Charge_HvapMAE_1.txt >
# charge_path: < BPYR_ChargeGenRange_BF4_ESP.txt >

# normal charge_range:
#ATOM     1   0.135    0.365
#ATOM     2   0.278    0.498
#ATOM     3   -0.28    -0.06
#ATOM     4   0.266    0.486
#ATOM     5  -0.111  0.10900000000000001
#ATOM     6    0.27     0.49
#ATOM     7  -0.286   -0.066
#ATOM     8   0.264    0.484
#ATOM     9   0.119    0.349
#ATOM    10    0.27     0.49
#ATOM    11  -0.602  -0.35200000000000004
#ATOM    12  -0.224  0.026000000000000023
#ATOM    13   0.219    0.439
#ATOM    14   0.215    0.435
#ATOM    15  -0.364   -0.134
#ATOM    16   0.167  0.40700000000000003
#ATOM    17   0.163    0.403
#ATOM    18   -0.35    -0.13
#ATOM    19   0.142    0.382
#ATOM    20   0.143    0.383
#ATOM    21  -0.516   -0.296
#ATOM    22   0.158    0.388
#ATOM    23   0.151    0.381
#ATOM    24   0.156    0.386


# The charge_pair generated by normal charge_range: (25)

PAIR    -0.32   0.32  -0.14   0.28   0.34  -0.15  -0.16    0.3   0.21   0.36  -0.66  -0.07   0.48
PAIR     0.22   0.33  -0.25   0.39   0.35  -0.21   -0.2   0.42   0.03  -0.21  -0.43  -0.67    0.6
PAIR    -0.46   0.27  -0.18   0.26   0.36  -0.21  -0.15   0.42   0.04    0.4  -0.53   0.39   0.45
PAIR     0.28   0.35  -0.15   0.28  -0.11  -0.14  -0.26   0.28   -0.1   0.35  -0.55   -0.2   0.78
PAIR     0.18   0.29  -0.55   0.46   0.35  -0.18   -0.2   0.36   0.02   -0.3  -0.36  -0.02    0.6
PAIR     0.27    0.4  -0.13  -0.31   0.11  -0.17  -0.21   0.34   0.06   0.43  -0.62   0.25   0.63
PAIR     0.24   0.34  -0.28   0.45  -0.25  -0.14  -0.21   0.28   0.02    0.4  -0.47  -0.15   0.63
PAIR      0.3   0.29  -0.12  -0.25   0.35  -0.13   -0.2   0.26  -0.03   0.31   -0.6  -0.02    0.6
PAIR     0.19   0.27  -0.19   0.42   0.23   -0.2  -0.11    0.4   0.09   0.03  -0.73  -0.43   0.33
PAIR     0.19   0.47  -0.19   -0.4   0.36  -0.18  -0.13   0.36   0.01   0.31  -0.39   0.01   0.39
PAIR     0.25   0.27  -0.24   0.44  -0.17  -0.18  -0.14   0.36  -0.05   0.44  -0.52  -0.17   0.42
PAIR     0.21   0.08  -0.23   0.46   0.39  -0.14  -0.01   0.28  -0.64   0.31   -0.4  -0.29   0.03
PAIR    -0.23   0.34  -0.19   0.37   0.22  -0.18  -0.16   0.36   0.09   0.29  -0.53  -0.07   0.48
PAIR     0.21  -0.29  -0.13   0.34   0.31  -0.18  -0.25   0.36  -0.07   0.47  -0.41  -0.07   0.75
PAIR     0.29   0.34  -0.25   0.44   0.29  -0.18  -0.15   0.36   -0.6  -0.22  -0.58  -0.02   0.45
PAIR    -0.44   0.33  -0.22   0.39   0.42  -0.13  -0.14   0.26   0.09   0.31  -0.49  -0.07   0.42
PAIR     0.24  -0.18  -0.21   0.38   0.26  -0.21  -0.23   0.42   0.06   0.35  -0.48  -0.11   0.69
PAIR    -0.32   0.41  -0.22   0.35   0.36  -0.23   -0.1   0.46  -0.09    0.3  -0.38  -0.19    0.3
PAIR     0.28   0.29  -0.26   0.44  -0.21  -0.22  -0.16   0.44   0.07   0.38  -0.68  -0.05   0.48
PAIR     0.16  -0.08  -0.11  -0.22   0.41  -0.16  -0.12   0.32   0.05   0.37  -0.45   0.51   0.36
PAIR     0.27   0.31  -0.07  -0.37   0.33  -0.22  -0.23   0.44   0.09   0.33  -0.53  -0.03   0.69
PAIR    -0.47    0.3  -0.09   0.47   0.37  -0.23  -0.08   0.46  -0.12   0.38  -0.55  -0.07   0.24
PAIR     0.27   -0.1  -0.08   0.27   0.21  -0.16  -0.26   0.32   0.02    0.4  -0.55  -0.21   0.78
PAIR     0.29   0.38  -0.25   0.31  -0.17  -0.18  -0.12   0.36  -0.01   0.47  -0.59  -0.19   0.36
PAIR     0.21   0.36  -0.14  -0.24   0.32  -0.23  -0.17   0.46  -0.03   0.32  -0.43  -0.08   0.51


# charge_extend_by: < 0.3 >
# With the addition or subtraction, or keeping constant, in both low and high bound
# New charge_range:

#ATOM     1   0.065    0.335
#ATOM     2   0.068    0.498
#ATOM     3   -0.58    -0.06
#ATOM     4   0.566    0.786
#ATOM     5  -0.111    0.109
#ATOM     6    0.22     0.79
#ATOM     7  -0.286   -0.066
#ATOM     8   0.264    0.484
#ATOM     9   0.349    0.619
#ATOM    10    0.49     0.77
#ATOM    11  -0.602   -0.052
#ATOM    12  -0.104    0.226
#ATOM    13   0.519    0.739
#ATOM    14   0.135    0.355
#ATOM    15  -0.434   -0.164
#ATOM    16   0.167    0.407
#ATOM    17   0.463    0.703
#ATOM    18   -0.13     0.15
#ATOM    19   0.072    0.682
#ATOM    20   0.093    0.683
#ATOM    21  -0.216    0.014
#ATOM    22   0.088    0.358
#ATOM    23   0.081    0.451
#ATOM    24   0.156    0.386


# The charge_pair generated by modified charge_range: (25)

PAIR    -0.72   0.28  -0.23   0.47   0.61   -0.2  -0.17    0.4  -0.08    0.4  -0.33  -0.01   0.51
PAIR    -0.71   0.26  -0.22    0.4   0.65   -0.2   0.01    0.4   0.07   0.38  -0.57   0.16  -0.03
PAIR      0.3   0.21  -0.35   0.31   -0.1  -0.17  -0.12   0.34  -0.05   0.74  -0.59  -0.04   0.36
PAIR     0.23   0.15  -0.28  -0.11   0.65  -0.23  -0.21   0.46   0.06  -0.06  -0.46  -0.02   0.63
PAIR    -0.21   0.25  -0.32   0.34   0.23  -0.15  -0.18    0.3  -0.09   0.48  -0.37    0.2   0.54
PAIR    -0.58   0.32  -0.26   0.75    0.2  -0.21  -0.22   0.42  -0.03   0.36  -0.43   0.04   0.66
PAIR    -0.27   0.76   -0.4   0.04   0.68  -0.15  -0.17    0.3   0.01   -0.6  -0.34   0.11   0.51
PAIR    -0.58   0.75  -0.27   0.31   0.19  -0.14  -0.26   0.28  -0.07   0.34  -0.21  -0.06   0.78
PAIR    -0.43   0.54  -0.27    0.1   0.27  -0.18  -0.15   0.36   0.03   0.38  -0.22   0.19   0.45
PAIR     0.07   0.56  -0.37   0.73   0.28  -0.21  -0.11   0.42  -0.64  -0.19  -0.15  -0.76   0.33
PAIR    -0.77   0.52  -0.19   0.75   0.19  -0.19  -0.11   0.38  -0.05   0.24  -0.43   0.04   0.33
PAIR    -0.72   0.19  -0.37   0.61   0.72   -0.2  -0.17    0.4  -0.06   0.24  -0.26   0.02   0.51
PAIR    -0.73   0.56  -0.19   0.24   0.22  -0.13  -0.22   0.26   0.05   0.77  -0.42    0.2   0.66
PAIR    -0.26   0.54   -0.6   0.74   0.64  -0.14  -0.19   0.28  -0.62   0.47  -0.64  -0.53   0.57
PAIR    -0.67   0.55  -0.36   0.72   0.08  -0.23   0.01   0.46   0.06   0.52  -0.41  -0.01  -0.03
PAIR     0.22  -0.66  -0.15   0.75    0.2  -0.17  -0.11   0.34   0.01   0.49  -0.43   0.01   0.33
PAIR    -0.31   0.47  -0.55    0.4   0.21  -0.18  -0.09   0.36   0.04   0.66   -0.5   0.16   0.27
PAIR     0.17   0.14  -0.11  -0.59   0.66  -0.19  -0.17   0.38  -0.02   0.61  -0.34   0.01   0.51
PAIR     0.17  -0.79  -0.33   0.77   0.33  -0.21  -0.17   0.42   0.04   0.72  -0.33   0.07   0.51
PAIR     0.13   0.13  -0.58   0.37   0.29   -0.2  -0.14    0.4   0.02   0.27  -0.14  -0.03   0.42
PAIR    -0.16   0.65  -0.71   0.32   0.66   -0.2  -0.18    0.4  -0.53   0.35  -0.52  -0.02   0.54
PAIR    -0.54   0.53  -0.11   0.38   0.55  -0.18  -0.16   0.36   0.08   0.33  -0.74  -0.49   0.48
PAIR     -0.2   0.58  -0.47   0.71   0.18  -0.23  -0.26   0.46  -0.03  -0.68  -0.24   0.15   0.78
PAIR     0.21   0.45  -0.18   0.36  -0.34  -0.23  -0.14   0.46   0.09   0.23  -0.43  -0.09   0.42
PAIR     0.13   0.52  -0.23  -0.54    0.2  -0.23  -0.16   0.46   0.08   0.78  -0.27   0.05   0.48


