| version 1.11 | version 1.12 |
|---|
| |
| /// -*- c++ -*- | // -*- c++ -*- |
| | |
| #include <cmath> | #include <cmath> |
| | |
| |
| // alpha component | // alpha component |
| ////////////////////////////////////////////////////////////////////// | ////////////////////////////////////////////////////////////////////// |
| | |
| | // FIXME: this will not make collect_gradients work |
| | // because gradients in individual atom groups |
| | // are those of the sub-cvcs (angle, hb), not those |
| | // of this cvc (alpha) |
| | // This is true of all cvcs with sub-cvcs, and those |
| | // that do not calculate explicit gradients |
| | // SO: we need a flag giving the availability of |
| | // atomic gradients |
| | |
| colvar::alpha_angles::alpha_angles(std::string const &conf) | colvar::alpha_angles::alpha_angles(std::string const &conf) |
| : cvc(conf) | : cvc(conf) |
| { | { |
| |
| | |
| // FIXME: this will not make collect_gradients work | // FIXME: this will not make collect_gradients work |
| // because gradients in individual atom groups | // because gradients in individual atom groups |
| // are those of the sub-cvcs (angle, hb), not those | // are those of the sub-cvcs (dihedral), not those |
| // of this cvc (alpha) | // of this cvc |
| // This is true of all cvcs with sub-cvcs, and those | // This is true of all cvcs with sub-cvcs, and those |
| // that do not calculate explicit gradients | // that do not calculate explicit gradients |
| // SO: we need a flag giving the availability of | // SO: we need a flag giving the availability of |
| // atomic gradients | // atomic gradients |
| | |
| colvar::dihedPC::dihedPC(std::string const &conf) | colvar::dihedPC::dihedPC(std::string const &conf) |
| : cvc(conf) | : cvc(conf) |
| { | { |