version 1.11 | version 1.12 |
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/// -*- c++ -*- | // -*- c++ -*- |
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#include <cmath> | #include <cmath> |
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// alpha component | // alpha component |
////////////////////////////////////////////////////////////////////// | ////////////////////////////////////////////////////////////////////// |
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| // 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 |
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colvar::alpha_angles::alpha_angles(std::string const &conf) | colvar::alpha_angles::alpha_angles(std::string const &conf) |
: cvc(conf) | : cvc(conf) |
{ | { |
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// 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 |
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colvar::dihedPC::dihedPC(std::string const &conf) | colvar::dihedPC::dihedPC(std::string const &conf) |
: cvc(conf) | : cvc(conf) |
{ | { |