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update to colvars library to version 2016-05-03

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This commit is contained in:
Axel Kohlmeyer
2016-05-06 04:40:10 -04:00
parent 7bf35443a2
commit fbaa883cb6
3 changed files with 16 additions and 4 deletions
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4
lib/colvars/colvarcomp.cpp
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@ -12,7 +12,9 @@ colvar::cvc::cvc()
sup_np(1),
b_periodic(false),
b_try_scalable(true)
{}
{
init_cvc_requires();
}
colvar::cvc::cvc(std::string const &conf)

14
lib/colvars/colvarcomp_protein.cpp
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@ -13,6 +13,15 @@
// 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)
: cvc(conf)
{
@ -219,12 +228,13 @@ void colvar::alpha_angles::apply_force(colvarvalue const &force)
// 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)
// are those of the sub-cvcs (dihedral), not those
// of this cvc
// 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::dihedPC::dihedPC(std::string const &conf)
: cvc(conf)
{

2
lib/colvars/colvarmodule.h
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@ -4,7 +4,7 @@
#define COLVARMODULE_H
#ifndef COLVARS_VERSION
#define COLVARS_VERSION "2016-04-28"
#define COLVARS_VERSION "2016-05-03"
#endif
#ifndef COLVARS_DEBUG