USER-DPD: remove unused variable, and convert some constants to MY_EPSILON (fa435fb5) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_rx.cpp

+10 −5

Original line number	Diff line number	Diff line
		@@ -45,6 +45,12 @@ enum{LUCY};
		#define MAXLINE 1024
		#define DELTA 4

		#ifdef DBL_EPSILON
		#define MY_EPSILON (10.0*DBL_EPSILON)
		#else
		#define MY_EPSILON (10.0*2.220446049250313e-16)
		#endif

		#define SparseKinetics_enableIntegralReactions (true)
		#define SparseKinetics_invalidIndex (-1)

		@@ -690,7 +696,6 @@ void FixRX::pre_force(int vflag)
		int *mask = atom->mask;
		double *dpdTheta = atom->dpdTheta;
		int newton_pair = force->newton_pair;
		int ii;
		double theta;

		if(localTempFlag){
		@@ -993,9 +998,9 @@ void FixRX::rk4(int id, double *rwork)

		// Store the solution back in atom->dvector.
		for (int ispecies = 0; ispecies < nspecies; ispecies++){
		if(y[ispecies] < -1.0e-10)
		error->one(FLERR,"Computed concentration in RK4 solver is < -1.0e-10");
		else if(y[ispecies] < 1e-15)
		if(y[ispecies] < -MY_EPSILON)
		error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON");
		else if(y[ispecies] < MY_EPSILON)
		y[ispecies] = 0.0;
		atom->dvector[ispecies][id] = y[ispecies];
		}
		@@ -1512,7 +1517,7 @@ void FixRX::rkf45(int id, double *rwork)
		for (int ispecies = 0; ispecies < nspecies; ispecies++){
		if(y[ispecies] < -1.0e-10)
		error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10");
		else if(y[ispecies] < 1e-20)
		else if(y[ispecies] < MY_EPSILON)
		y[ispecies] = 0.0;
		atom->dvector[ispecies][id] = y[ispecies];
		}