Difference for src/colvarcomp_protein.C from version 1.12 to 1.13

version 1.12version 1.13
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   x.type(colvarvalue::type_scalar);   x.type(colvarvalue::type_scalar);
 } }
  
  
 colvar::alpha_angles::~alpha_angles() colvar::alpha_angles::~alpha_angles()
 { {
   while (theta.size() != 0) {   while (theta.size() != 0) {
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   }   }
 } }
  
  
 void colvar::alpha_angles::calc_value() void colvar::alpha_angles::calc_value()
 { {
   x.real_value = 0.0;   x.real_value = 0.0;
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 } }
  
  
  simple_scalar_dist_functions(alpha_angles)
  
  
  
 ////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////
 // dihedral principal component // dihedral principal component
 ////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////
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                                            cvm::atom(r[i  ], "CA", sid),                                            cvm::atom(r[i  ], "CA", sid),
                                            cvm::atom(r[i  ], "C", sid),                                            cvm::atom(r[i  ], "C", sid),
                                            cvm::atom(r[i+1], "N", sid)));                                            cvm::atom(r[i+1], "N", sid)));
      atom_groups.push_back(theta.back()->atom_groups[0]);
      atom_groups.push_back(theta.back()->atom_groups[1]);
      atom_groups.push_back(theta.back()->atom_groups[2]);
      atom_groups.push_back(theta.back()->atom_groups[3]);
     // Phi (next res)     // Phi (next res)
     theta.push_back(new colvar::dihedral(cvm::atom(r[i  ], "C", sid),     theta.push_back(new colvar::dihedral(cvm::atom(r[i  ], "C", sid),
                                            cvm::atom(r[i+1], "N", sid),                                            cvm::atom(r[i+1], "N", sid),
                                            cvm::atom(r[i+1], "CA", sid),                                            cvm::atom(r[i+1], "CA", sid),
                                            cvm::atom(r[i+1], "C", sid)));                                            cvm::atom(r[i+1], "C", sid)));
      atom_groups.push_back(theta.back()->atom_groups[0]);
      atom_groups.push_back(theta.back()->atom_groups[1]);
      atom_groups.push_back(theta.back()->atom_groups[2]);
      atom_groups.push_back(theta.back()->atom_groups[3]);
   }   }
  
   if (cvm::debug())   if (cvm::debug())
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                            coeffs[2*i+1] * dsindt) * force);                            coeffs[2*i+1] * dsindt) * force);
   }   }
 } }
  
  
  simple_scalar_dist_functions(dihedPC)


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