Colvars update: make ABF check that the colvar isn't using already subtractAppliedForce (969d3cf4) · Commits · 郑智淋 / lammps

lib/colvars/colvarbias_abf.cpp

+2 −9

Original line number	Diff line number	Diff line
		@@ -242,13 +242,7 @@ int colvarbias_abf::update()
		for (size_t i = 0; i < colvars.size(); i++) {
		// get total forces (lagging by 1 timestep) from colvars
		// and subtract previous ABF force
		system_force[i] = colvars[i]->total_force().real_value
		- colvar_forces[i].real_value;
		// if (cvm::debug())
		// cvm::log("ABF System force calc: cv " + cvm::to_str(i) +
		// " fs " + cvm::to_str(system_force[i]) +
		// " = ft " + cvm::to_str(colvars[i]->total_force().real_value) +
		// " - fa " + cvm::to_str(colvar_forces[i].real_value));
		update_system_force(i);
		}
		gradients->acc_force(force_bin, system_force);
		}
		@@ -260,8 +254,7 @@ int colvarbias_abf::update()
		for (size_t i = 0; i < colvars.size(); i++) {
		// If we are outside the range of xi, the force has not been obtained above
		// the function is just an accessor, so cheap to call again anyway
		system_force[i] = colvars[i]->total_force().real_value
		- colvar_forces[i].real_value;
		update_system_force(i);
		}
		z_gradients->acc_force(z_bin, system_force);
		}

+17 −0

Original line number	Diff line number	Diff line
		@@ -62,6 +62,23 @@ private:
		/// n-dim grid contining CZAR estimator of "real" free energy gradients
		colvar_grid_gradient *czar_gradients;

		inline int update_system_force(size_t i)
		{
		if (colvars[i]->is_enabled(f_cv_subtract_applied_force)) {
		// this colvar is already subtracting the ABF force
		system_force[i] = colvars[i]->total_force().real_value;
		} else {
		system_force[i] = colvars[i]->total_force().real_value
		- colvar_forces[i].real_value;
		}
		if (cvm::debug())
		cvm::log("ABF System force calc: cv " + cvm::to_str(i) +
		" fs " + cvm::to_str(system_force[i]) +
		" = ft " + cvm::to_str(colvars[i]->total_force().real_value) +
		" - fa " + cvm::to_str(colvar_forces[i].real_value));
		return COLVARS_OK;
		}

		// shared ABF
		bool shared_on;
		size_t shared_freq;

+1 −1

+8 −0

Original line number	Diff line number	Diff line
		@@ -303,6 +303,14 @@ public:
		COLVARS_NOT_IMPLEMENTED);
		}

		/// Are total forces being used?
		virtual bool total_forces_enabled() const
		{
		cvm::error("Error: total forces are currently not implemented.\n",
		COLVARS_NOT_IMPLEMENTED);
		return false;
		}

		/// \brief Get the PBC-aware distance vector between two positions
		virtual cvm::rvector position_distance(cvm::atom_pos const &pos1,
		cvm::atom_pos const &pos2) = 0;

+3 −3

Original line number	Diff line number	Diff line
		@@ -299,9 +299,9 @@ void colvarproxy_lammps::error(std::string const &message)
		void colvarproxy_lammps::fatal_error(std::string const &message)
		{
		log(message);
		if (!cvm::debug())
		log("If this error message is unclear, try recompiling the "
		"colvars library and LAMMPS with -DCOLVARS_DEBUG.\n");
		// if (!cvm::debug())
		// log("If this error message is unclear, try recompiling the "
		// "colvars library and LAMMPS with -DCOLVARS_DEBUG.\n");

		_lmp->error->one(FLERR,
		"Fatal error in the collective variables module.\n");