version 1.15 | version 1.16 |
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function_type = "angle"; | function_type = "angle"; |
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 = "angle"; | function_type = "angle"; |
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 = new cvm::atom_group(std::vector<cvm::atom>(1, a1)); | group1 = new cvm::atom_group(std::vector<cvm::atom>(1, a1)); |
group2 = new cvm::atom_group(std::vector<cvm::atom>(1, a2)); | group2 = new cvm::atom_group(std::vector<cvm::atom>(1, a2)); |
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b_periodic = true; | b_periodic = true; |
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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b_periodic = true; | b_periodic = true; |
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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b_1site_force = false; | b_1site_force = false; |
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