git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14829 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2016-04-15 16:07:01 +00:00
parent 32509da721
commit 212a955285
31 changed files with 1713 additions and 1493 deletions

View File

@ -5,6 +5,7 @@
#include "colvarmodule.h"
#include "colvarparse.h"
#include "colvardeps.h"
/// \brief Stores numeric id, mass and all mutable data for an atom,
@ -138,7 +139,7 @@ public:
/// \brief Group of \link atom \endlink objects, mostly used by a
/// \link cvc \endlink object to gather all atomic data
class colvarmodule::atom_group
: public colvarparse
: public colvarparse, public cvm::deps
{
public:
@ -187,8 +188,13 @@ public:
/// change atom masses after their initialization.
void reset_mass(std::string &name, int i, int j);
/// \brief Whether or not the properties of this group will be computed in parallel
bool b_scalable;
/// \brief Implementation of the feature list for atom group
static std::vector<feature *> ag_features;
/// \brief Implementation of the feature list accessor for atom group
virtual std::vector<feature *> &features() {
return ag_features;
}
/// \brief Default constructor
atom_group();
@ -325,10 +331,6 @@ public:
/// \brief Move all positions
void apply_translation(cvm::rvector const &t);
/// \brief Rotate all positions around the center of geometry
void apply_rotation(cvm::rotation const &q);
/// \brief Get the current velocities; this must be called always
/// *after* read_positions(); if b_rotate is defined, the same
/// rotation applied to the coordinates will be used