print info messages when changing qqr2e constant in fully CHARMM compatible pair styles (c5430b0a) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_charmmfsw_coul_long.cpp

+10 −2

Original line number	Diff line number	Diff line
		@@ -65,9 +65,13 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)

		// switch qqr2e from LAMMPS value to CHARMM value

		if (strcmp(update->unit_style,"real") == 0)
		if (strcmp(update->unit_style,"real") == 0) {
		if ((comm->me == 0) && (force->qqr2e != force->qqr2e_charmm_real))
		error->message(FLERR,"Switching to CHARMM coulomb energy"
		" conversion constant");
		force->qqr2e = force->qqr2e_charmm_real;
		}
		}

		/* ---------------------------------------------------------------------- */

		@@ -96,9 +100,13 @@ PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()

		// switch qqr2e back from CHARMM value to LAMMPS value

		if (strcmp(update->unit_style,"real") == 0)
		if (update && strcmp(update->unit_style,"real") == 0) {
		if ((comm->me == 0) && (force->qqr2e == force->qqr2e_charmm_real))
		error->message(FLERR,"Restoring original LAMMPS coulomb energy"
		" conversion constant");
		force->qqr2e = force->qqr2e_lammps_real;
		}
		}

		/* ---------------------------------------------------------------------- */

+10 −2

Original line number	Diff line number	Diff line
		@@ -50,9 +50,13 @@ PairLJCharmmfswCoulCharmmfsh::PairLJCharmmfswCoulCharmmfsh(LAMMPS *lmp) :

		// switch qqr2e from LAMMPS value to CHARMM value

		if (strcmp(update->unit_style,"real") == 0)
		if (strcmp(update->unit_style,"real") == 0) {
		if ((comm->me == 0) && (force->qqr2e != force->qqr2e_charmm_real))
		error->message(FLERR,"Switching to CHARMM coulomb energy"
		" conversion constant");
		force->qqr2e = force->qqr2e_charmm_real;
		}
		}

		/* ---------------------------------------------------------------------- */

		@@ -80,9 +84,13 @@ PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()

		// switch qqr2e back from CHARMM value to LAMMPS value

		if (strcmp(update->unit_style,"real") == 0)
		if (update && strcmp(update->unit_style,"real") == 0) {
		if ((comm->me == 0) && (force->qqr2e == force->qqr2e_charmm_real))
		error->message(FLERR,"Restoring original LAMMPS coulomb energy"
		" conversion constant");
		force->qqr2e = force->qqr2e_lammps_real;
		}
		}

		/* ---------------------------------------------------------------------- */