Lines 892-900
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892 |
double cut_on_vdw_2 = SQR(cut_on_vdw_); |
892 |
double cut_on_vdw_2 = SQR(cut_on_vdw_); |
893 |
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893 |
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894 |
SwitchingCutOnOff cutoffs_es |
894 |
SwitchingCutOnOff cutoffs_es |
895 |
= { cut_off_electrostatic_2, cut_on_electrostatic_2, inverse_distance_off_on_electrostatic_3_ }; |
895 |
= { (float)cut_off_electrostatic_2, (float)cut_on_electrostatic_2, (float)inverse_distance_off_on_electrostatic_3_ }; |
896 |
SwitchingCutOnOff cutoffs_vdw |
896 |
SwitchingCutOnOff cutoffs_vdw |
897 |
= { cut_off_vdw_2, cut_on_vdw_2, inverse_distance_off_on_vdw_3_ }; |
897 |
= { (float)cut_off_vdw_2, (float)cut_on_vdw_2, (float)inverse_distance_off_on_vdw_3_ }; |
898 |
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898 |
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899 |
// Define the different components of the non-bonded energy |
899 |
// Define the different components of the non-bonded energy |
900 |
double vdw_energy = 0.0; |
900 |
double vdw_energy = 0.0; |