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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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51
src/force.cpp
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@ -38,9 +38,6 @@
using namespace LAMMPS_NS;
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
/* ---------------------------------------------------------------------- */
Force::Force(LAMMPS *lmp) : Pointers(lmp)
@ -168,7 +165,7 @@ Pair *Force::new_pair(const char *style, char *suffix, int &sflag)
#include "style_pair.h"
#undef PAIR_CLASS
else error->all("Invalid pair style");
else error->all(FLERR,"Invalid pair style");
return NULL;
}
@ -247,7 +244,7 @@ Bond *Force::new_bond(const char *style)
#include "style_bond.h"
#undef BOND_CLASS
else error->all("Invalid bond style");
else error->all(FLERR,"Invalid bond style");
return NULL;
}
@ -295,7 +292,7 @@ Angle *Force::new_angle(const char *style)
#include "style_angle.h"
#undef ANGLE_CLASS
else error->all("Invalid angle style");
else error->all(FLERR,"Invalid angle style");
return NULL;
}
@ -328,7 +325,7 @@ Dihedral *Force::new_dihedral(const char *style)
#include "style_dihedral.h"
#undef DIHEDRAL_CLASS
else error->all("Invalid dihedral style");
else error->all(FLERR,"Invalid dihedral style");
return NULL;
}
@ -361,7 +358,7 @@ Improper *Force::new_improper(const char *style)
#include "style_improper.h"
#undef IMPROPER_CLASS
else error->all("Invalid improper style");
else error->all(FLERR,"Invalid improper style");
return NULL;
}
@ -382,7 +379,7 @@ void Force::create_kspace(int narg, char **arg)
#include "style_kspace.h"
#undef KSPACE_CLASS
else error->all("Invalid kspace style");
else error->all(FLERR,"Invalid kspace style");
int n = strlen(arg[0]) + 1;
kspace_style = new char[n];
@ -395,12 +392,12 @@ void Force::create_kspace(int narg, char **arg)
void Force::set_special(int narg, char **arg)
{
if (narg == 0) error->all("Illegal special_bonds command");
if (narg == 0) error->all(FLERR,"Illegal special_bonds command");
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"amber") == 0) {
if (iarg+1 > narg) error->all("Illegal special_bonds command");
if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = 0.0;
special_lj[2] = 0.0;
special_lj[3] = 0.5;
@ -409,7 +406,7 @@ void Force::set_special(int narg, char **arg)
special_coul[3] = 5.0/6.0;
iarg += 1;
} else if (strcmp(arg[iarg],"charmm") == 0) {
if (iarg+1 > narg) error->all("Illegal special_bonds command");
if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = 0.0;
special_lj[2] = 0.0;
special_lj[3] = 0.0;
@ -418,7 +415,7 @@ void Force::set_special(int narg, char **arg)
special_coul[3] = 0.0;
iarg += 1;
} else if (strcmp(arg[iarg],"dreiding") == 0) {
if (iarg+1 > narg) error->all("Illegal special_bonds command");
if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = 0.0;
special_lj[2] = 0.0;
special_lj[3] = 1.0;
@ -427,7 +424,7 @@ void Force::set_special(int narg, char **arg)
special_coul[3] = 1.0;
iarg += 1;
} else if (strcmp(arg[iarg],"fene") == 0) {
if (iarg+1 > narg) error->all("Illegal special_bonds command");
if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = 0.0;
special_lj[2] = 1.0;
special_lj[3] = 1.0;
@ -436,48 +433,48 @@ void Force::set_special(int narg, char **arg)
special_coul[3] = 1.0;
iarg += 1;
} else if (strcmp(arg[iarg],"lj/coul") == 0) {
if (iarg+4 > narg) error->all("Illegal special_bonds command");
if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = special_coul[1] = atof(arg[iarg+1]);
special_lj[2] = special_coul[2] = atof(arg[iarg+2]);
special_lj[3] = special_coul[3] = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"lj") == 0) {
if (iarg+4 > narg) error->all("Illegal special_bonds command");
if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = atof(arg[iarg+1]);
special_lj[2] = atof(arg[iarg+2]);
special_lj[3] = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"coul") == 0) {
if (iarg+4 > narg) error->all("Illegal special_bonds command");
if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
special_coul[1] = atof(arg[iarg+1]);
special_coul[2] = atof(arg[iarg+2]);
special_coul[3] = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+2 > narg) error->all("Illegal special_bonds command");
if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
if (strcmp(arg[iarg+1],"no") == 0) special_angle = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) special_angle = 1;
else error->all("Illegal special_bonds command");
else error->all(FLERR,"Illegal special_bonds command");
iarg += 2;
} else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+2 > narg) error->all("Illegal special_bonds command");
if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
if (strcmp(arg[iarg+1],"no") == 0) special_dihedral = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) special_dihedral = 1;
else error->all("Illegal special_bonds command");
else error->all(FLERR,"Illegal special_bonds command");
iarg += 2;
} else if (strcmp(arg[iarg],"extra") == 0) {
if (iarg+2 > narg) error->all("Illegal special_bonds command");
if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
special_extra = atoi(arg[iarg+1]);
iarg += 2;
} else error->all("Illegal special_bonds command");
} else error->all(FLERR,"Illegal special_bonds command");
}
for (int i = 1; i <= 3; i++)
if (special_lj[i] < 0.0 || special_lj[i] > 1.0 ||
special_coul[i] < 0.0 || special_coul[i] > 1.0)
error->all("Illegal special_bonds command");
error->all(FLERR,"Illegal special_bonds command");
if (special_extra < 0) error->all("Illegal special_bonds command");
if (special_extra < 0) error->all(FLERR,"Illegal special_bonds command");
}
/* ----------------------------------------------------------------------
@ -524,7 +521,7 @@ double Force::numeric(char *str)
if (isdigit(str[i])) continue;
if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
if (str[i] == 'e' || str[i] == 'E') continue;
error->all("Expected floating point parameter in "
error->all(FLERR,"Expected floating point parameter in "
"input script or data file");
}
@ -542,7 +539,7 @@ int Force::inumeric(char *str)
int n = strlen(str);
for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
error->all("Expected integer parameter in input script or data file");
error->all(FLERR,"Expected integer parameter in input script or data file");
}
return atoi(str);