version 1.19 | version 1.20 |
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function_type = "distance"; | function_type = "distance"; |
provide(f_cvc_inv_gradient); | provide(f_cvc_inv_gradient); |
provide(f_cvc_Jacobian); | provide(f_cvc_Jacobian); |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
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group1 = parse_group(conf, "group1"); | group1 = parse_group(conf, "group1"); |
group2 = parse_group(conf, "group2"); | group2 = parse_group(conf, "group2"); |
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function_type = "distance"; | function_type = "distance"; |
provide(f_cvc_inv_gradient); | provide(f_cvc_inv_gradient); |
provide(f_cvc_Jacobian); | provide(f_cvc_Jacobian); |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
b_no_PBC = false; | b_no_PBC = false; |
x.type(colvarvalue::type_scalar); | x.type(colvarvalue::type_scalar); |
} | } |
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: distance(conf) | : distance(conf) |
{ | { |
function_type = "distance_vec"; | function_type = "distance_vec"; |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_3vector); | x.type(colvarvalue::type_3vector); |
} | } |
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: distance() | : distance() |
{ | { |
function_type = "distance_vec"; | function_type = "distance_vec"; |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_3vector); | x.type(colvarvalue::type_3vector); |
} | } |
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function_type = "distance_z"; | function_type = "distance_z"; |
provide(f_cvc_inv_gradient); | provide(f_cvc_inv_gradient); |
provide(f_cvc_Jacobian); | provide(f_cvc_Jacobian); |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_scalar); | x.type(colvarvalue::type_scalar); |
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// TODO detect PBC from MD engine (in simple cases) | // TODO detect PBC from MD engine (in simple cases) |
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function_type = "distance_z"; | function_type = "distance_z"; |
provide(f_cvc_inv_gradient); | provide(f_cvc_inv_gradient); |
provide(f_cvc_Jacobian); | provide(f_cvc_Jacobian); |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_scalar); | x.type(colvarvalue::type_scalar); |
} | } |
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function_type = "distance_xy"; | function_type = "distance_xy"; |
provide(f_cvc_inv_gradient); | provide(f_cvc_inv_gradient); |
provide(f_cvc_Jacobian); | provide(f_cvc_Jacobian); |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_scalar); | x.type(colvarvalue::type_scalar); |
} | } |
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function_type = "distance_xy"; | function_type = "distance_xy"; |
provide(f_cvc_inv_gradient); | provide(f_cvc_inv_gradient); |
provide(f_cvc_Jacobian); | provide(f_cvc_Jacobian); |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_scalar); | x.type(colvarvalue::type_scalar); |
} | } |
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: distance(conf) | : distance(conf) |
{ | { |
function_type = "distance_dir"; | function_type = "distance_dir"; |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_unit3vector); | x.type(colvarvalue::type_unit3vector); |
} | } |
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: distance() | : distance() |
{ | { |
function_type = "distance_dir"; | function_type = "distance_dir"; |
provide(f_cvc_com_based); | enable(f_cvc_com_based); |
x.type(colvarvalue::type_unit3vector); | x.type(colvarvalue::type_unit3vector); |
} | } |
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