void Orientation::activate()
{
if(isActive())
return;
m_start = utils::getEntityRotation(m_agent_eID);
utils::radToDegV(&m_start);
m_current = m_start;
if(!m_targetIsRotation)
{
//if the target is a point, then this is a "turn towards" action and we must compute the rotation
Vec3f direction = m_target - utils::getEntityPosition(m_agent_eID);
//This h3d function assumes that the view direction is (0,0,-1)
//correct the rotation value based on the agent's forward view direction
m_target = direction.toRotation();
utils::radToDegV(&m_target);
Vec3f fwdView(Config::getParamF(Agent_Param::FwdViewX_F), Config::getParamF(Agent_Param::FwdViewY_F), Config::getParamF(Agent_Param::FwdViewZ_F));
if(fwdView.z > 0)
m_target.y += 180.0f; //TODO: do corrections for other axis too
}
//optimize rotations
m_target.x = optimizeRotation(m_current.x, m_target.x);
m_target.y = optimizeRotation(m_current.y, m_target.y);
m_target.z = optimizeRotation(m_current.z, m_target.z);
m_distance = (m_target - m_start).length();
if(utils::isEmpty(m_animationName)) chooseAnimation();
startMovement(Config::getParamF(Agent_Param::OrientationSpeedMult_F));
}
void IMGDock::startDock(bool verbose)
{
update();
// if started from BALLView, show start conformation
if (display_mode_ != NO_DISPLAY && display_mode_ != NO_INTERMEDIATE_POSES)
{
setVisualizationPose(score_);
Log<<"score of start conformation = "<<score_<<endl;
}
max_rotated_pos_ = 0;
best_conformations_.clear();
Size no_bonds = current_conformation_.size();
//Log<<"start conf="; displayConformation(current_conformation_, force_field_->getEnergy());
/// reset current_conformation_ to zero, since we use the current ligand pose as starting conformation!
current_conformation_ = vector < int > (current_conformation_.size(), 0);
vector < int > c0 = current_conformation_; // starting conformation; all angles at 0 degrees
saveAtomPositions();
/// put first entries into list 'best_conformations' ...
optimizeRotation(c0, best_conformations_, 0, false); // start at first inter-fragment bond and thus generate < no_solutions_ > entries for best_conformations
if (verbose)
{
Log<<"i = 0"<<endl;
for (PoseList::iterator it = best_conformations_.begin(); it != best_conformations_.end(); it++)
{
displayConformation(it->second, it->first);
}
}
/// use existing entries of list 'best_conformations' in order to find other conformations and append those to the list (if score high enough or list still small enough) ...
for (Size i = 1; i < no_bonds && !abort_; i++)
{
if (verbose) Log<<"i="<<i<<endl;
PoseList best_conformations0 = best_conformations_;
// Optimize the _current_ bond of _each_ of the < no_solutions_ > different ligand conformations
for (PoseList::iterator it = best_conformations0.begin(); it != best_conformations0.end(); it++)
{
vector<int> conf = const_cast<vector<int>& >(it->second);
if (verbose) displayConformation(conf, it->first);
optimizeRotation(conf, best_conformations_, i, true);
}
// if started from BALLView, show best pose found so far
if (display_mode_ == BEST_INTERMEDIATE_POSES)
{
double score = best_conformations_.begin()->first;
applyConformation(best_conformations_.begin()->second);
setVisualizationPose(score);
Log<<"\rscore = "<<score<<endl;
}
}
/// Apply the best conformation found in this iteration and do a local translation optimization.
/// In the following iteration (next call of this method), this position of the ligand will be used as the starting conformation.
applyConformation(best_conformations_.begin()->second);
score_ = best_conformations_.begin()->first; // use previously calculated score if no transl. opt. is used
if (post_optimization_steps_ > 0 && post_optimization_step_width_ > 0)
{
postDockOptimization(post_optimization_step_width_, post_optimization_steps_);
// make sure first entry of ConformationSet will contain the correct score
// (important only if getConformationSet() is used)
pair < double, vector < int > > best_pose_copy = *best_conformations_.begin();
best_pose_copy.first = score_;
best_conformations_.erase(best_conformations_.begin());
best_conformations_.insert(best_pose_copy);
}
// if started from BALLView, show start conformation
if (display_mode_ != NO_DISPLAY && display_mode_ != NO_INTERMEDIATE_POSES)
{
setVisualizationPose(score_);
Log<<"score after optimized translation = "<<score_<<endl;
}
}
