| version 1.12 | version 1.13 |
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| } | } |
| } | } |
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| void colvar::coordnum::apply_force(colvarvalue const &force) | void colvar::coordnum::apply_force(colvarvalue const &force) |
| { | { |
| if (!group1->noforce) | if (!group1->noforce) |
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| } | } |
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| | simple_scalar_dist_functions(coordnum) |
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| // h_bond member functions | // h_bond member functions |
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| atom_groups[0]->add_atom(donor); | atom_groups[0]->add_atom(donor); |
| } | } |
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| colvar::h_bond::h_bond() | colvar::h_bond::h_bond() |
| : cvc() | : cvc() |
| { | { |
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| } | } |
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| | simple_scalar_dist_functions(h_bond) |
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| colvar::selfcoordnum::selfcoordnum(std::string const &conf) | colvar::selfcoordnum::selfcoordnum(std::string const &conf) |
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| } | } |
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| | simple_scalar_dist_functions(selfcoordnum) |
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| // groupcoordnum member functions | // groupcoordnum member functions |
| colvar::groupcoordnum::groupcoordnum(std::string const &conf) | colvar::groupcoordnum::groupcoordnum(std::string const &conf) |
| : distance(conf), b_anisotropic(false) | : distance(conf), b_anisotropic(false) |
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| #endif | #endif |
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| void colvar::groupcoordnum::calc_value() | void colvar::groupcoordnum::calc_value() |
| { | { |
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| x.real_value = coordnum::switching_function<false>(r0, en, ed, | x.real_value = coordnum::switching_function<false>(r0, en, ed, |
| group1_com_atom, group2_com_atom); | group1_com_atom, group2_com_atom); |
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| } | } |
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| if (!group2->noforce) | if (!group2->noforce) |
| group2->apply_colvar_force(force.real_value); | group2->apply_colvar_force(force.real_value); |
| } | } |
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| | simple_scalar_dist_functions(groupcoordnum) |