//////////////////////////////////////////////////////////////////////////////// // // Copyright (c) 2008 The Regents of the University of California // // This file is part of Qbox // // Qbox is distributed under the terms of the GNU General Public License // as published by the Free Software Foundation, either version 2 of // the License, or (at your option) any later version. // See the file COPYING in the root directory of this distribution // or . // //////////////////////////////////////////////////////////////////////////////// // // DistanceConstraint.h // //////////////////////////////////////////////////////////////////////////////// // \$Id: DistanceConstraint.h,v 1.8 2009-05-15 04:38:48 fgygi Exp \$ #ifndef DISTANCECONSTRAINT_H #define DISTANCECONSTRAINT_H #include "Constraint.h" #include #include // fabs class AtomSet; class DistanceConstraint : public Constraint { std::string name1_, name2_; int ia1_, ia2_, is1_, is2_; double m1_, m2_, m1_inv_, m2_inv_; double distance_, velocity_, force_, weight_, tol_; public: DistanceConstraint(std::string name, std::string name1, std::string name2, double distance, double velocity, double tolerance): name1_(name1), name2_(name2), distance_(distance), velocity_(velocity), tol_(tolerance), m1_(0.0), m2_(0.0) { name_ = name; names_.resize(2); names_[0] = name1_; names_[1] = name2_; force_ = 0.0; weight_ = 1.0; } ~DistanceConstraint(void) {} std::string type(void) const { return "distance"; } double value(void) const { return distance_; } double velocity(void) const { return velocity_; } double force(void) const { return force_; } double weight(void) const { return weight_; } double tolerance(void) const { return tol_; } void set_value(double value) { distance_ = fabs(value); } void set_velocity(double velocity) { velocity_ = velocity; } void setup(const AtomSet& atoms); int dofs(void) const { return 1; } void update(double dt); bool enforce_r(const std::vector > &r0, std::vector > &rp) const; bool enforce_v(const std::vector > &r0, std::vector > &v0) const; void compute_force(const std::vector > &r0, const std::vector > &f); std::ostream& print( std::ostream& os ); }; #endif