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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2189 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-10-22 15:52:29 +00:00
parent 18fa9f45a5
commit 0c0d735986
4 changed files with 85 additions and 24 deletions
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27
src/atom.cpp
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@ -1036,6 +1036,8 @@ void Atom::set_mass(const char *str)
mass[itype] = mass_one;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all("Invalid mass value");
}
/* ----------------------------------------------------------------------
@ -1050,6 +1052,8 @@ void Atom::set_mass(int itype, double value)
mass[itype] = value;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all("Invalid mass value");
}
/* ----------------------------------------------------------------------
@ -1068,6 +1072,8 @@ void Atom::set_mass(int narg, char **arg)
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = atof(arg[1]);
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all("Invalid mass value");
}
}
@ -1116,6 +1122,9 @@ void Atom::set_shape(const char *str)
shape[itype][1] = 0.5*b;
shape[itype][2] = 0.5*c;
shape_setflag[itype] = 1;
if (shape[itype][0] < 0.0 || shape[itype][1] < 0.0 || shape[itype][2] < 0.0)
error->all("Invalid shape value");
}
/* ----------------------------------------------------------------------
@ -1139,6 +1148,10 @@ void Atom::set_shape(int narg, char **arg)
shape[itype][1] = 0.5*atof(arg[2]);
shape[itype][2] = 0.5*atof(arg[3]);
shape_setflag[itype] = 1;
if (shape[itype][0] < 0.0 || shape[itype][1] < 0.0 ||
shape[itype][2] < 0.0)
error->all("Invalid shape value");
}
}
@ -1176,13 +1189,15 @@ void Atom::set_dipole(const char *str)
{
if (dipole == NULL) error->all("Cannot set dipole for this atom style");
int i;
int itype;
double dipole_one;
int n = sscanf(str,"%d %lg",&i,&dipole_one);
if (n != 2) error->all("Invalid shape line in data file");
int n = sscanf(str,"%d %lg",&itype,&dipole_one);
if (n != 2) error->all("Invalid dipole line in data file");
dipole[i] = dipole_one;
dipole_setflag[i] = 1;
dipole[itype] = dipole_one;
dipole_setflag[itype] = 1;
if (dipole[itype] < 0.0) error->all("Invalid dipole value");
}
/* ----------------------------------------------------------------------
@ -1201,6 +1216,8 @@ void Atom::set_dipole(int narg, char **arg)
for (int itype = lo; itype <= hi; itype++) {
dipole[itype] = atof(arg[1]);
dipole_setflag[itype] = 1;
if (dipole[itype] < 0.0) error->all("Invalid dipole value");
}
}