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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15038 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-05-12 13:52:42 +00:00
parent 37ede68299
commit dfb0f528c0
4 changed files with 20 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)
{

4
lib/colvars/colvarmodule.cpp
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@ -35,6 +35,10 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in)
cvm::log("Please cite Fiorin et al, Mol Phys 2013 in any publication "
"based on this calculation.\n");
if (proxy->smp_enabled() == COLVARS_OK) {
cvm::log("SMP parallelism is available.\n");
}
// set initial default values
// "it_restart" will be set by the input state file, if any;

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 "2016-05-10"
#endif
#ifndef COLVARS_DEBUG