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Update Colvars module to version 2017-03-10

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This commit is contained in:
Giacomo Fiorin
2017-03-10 09:16:58 -05:00
parent 79b005dc3d
commit 5fe6206638
29 changed files with 1371 additions and 868 deletions
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8
lib/colvars/colvarcomp_angles.cpp
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@ -21,7 +21,7 @@ colvar::angle::angle(std::string const &conf)
function_type = "angle";
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
provide(f_cvc_com_based);
enable(f_cvc_com_based);
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
@ -40,7 +40,7 @@ colvar::angle::angle(cvm::atom const &a1,
function_type = "angle";
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
provide(f_cvc_com_based);
enable(f_cvc_com_based);
group1 = new cvm::atom_group(std::vector<cvm::atom>(1, a1));
group2 = new cvm::atom_group(std::vector<cvm::atom>(1, a2));
@ -259,7 +259,7 @@ colvar::dihedral::dihedral(std::string const &conf)
b_periodic = true;
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
provide(f_cvc_com_based);
enable(f_cvc_com_based);
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
@ -285,7 +285,7 @@ colvar::dihedral::dihedral(cvm::atom const &a1,
b_periodic = true;
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
provide(f_cvc_com_based);
enable(f_cvc_com_based);
b_1site_force = false;