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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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13
src/pair_born.cpp
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@ -29,9 +29,6 @@
using namespace LAMMPS_NS;
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
/* ---------------------------------------------------------------------- */
PairBorn::PairBorn(LAMMPS *lmp) : Pair(lmp) {}
@ -174,7 +171,7 @@ void PairBorn::allocate()
void PairBorn::settings(int narg, char **arg)
{
if (narg != 1) error->all("Illegal pair_style command");
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
cut_global = atof(arg[0]);
@ -194,7 +191,7 @@ void PairBorn::settings(int narg, char **arg)
void PairBorn::coeff(int narg, char **arg)
{
if (narg < 7 || narg > 8) error->all("Incorrect args for pair coefficients");
if (narg < 7 || narg > 8) error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
@ -204,7 +201,7 @@ void PairBorn::coeff(int narg, char **arg)
double a_one = force->numeric(arg[2]);
double rho_one = force->numeric(arg[3]);
double sigma_one = force->numeric(arg[4]);
if (rho_one <= 0) error->all("Incorrect args for pair coefficients");
if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients");
double c_one = force->numeric(arg[5]);
double d_one = force->numeric(arg[6]);
@ -225,7 +222,7 @@ void PairBorn::coeff(int narg, char **arg)
}
}
if (count == 0) error->all("Incorrect args for pair coefficients");
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}
/* ----------------------------------------------------------------------
@ -234,7 +231,7 @@ void PairBorn::coeff(int narg, char **arg)
double PairBorn::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all("All pair coeffs are not set");
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
rhoinv[i][j] = 1.0/rho[i][j];
born1[i][j] = a[i][j]/rho[i][j];