ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

replace calls to force->*numeric() with the corresponding utils::*numeric()

Browse Source 
this also removes the now obsolete functions from Force
This commit is contained in:
Axel Kohlmeyer
2020-08-29 19:32:03 -04:00
parent 27b4e93bf5
commit 96d8d12a88
506 changed files with 3042 additions and 3135 deletions
Download Patch File Download Diff File Expand all files Collapse all files

116
src/force.cpp
View File

@ -799,21 +799,21 @@ void Force::set_special(int narg, char **arg)
iarg += 1;
} else if (strcmp(arg[iarg],"lj/coul") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = special_coul[1] = numeric(FLERR,arg[iarg+1]);
special_lj[2] = special_coul[2] = numeric(FLERR,arg[iarg+2]);
special_lj[3] = special_coul[3] = numeric(FLERR,arg[iarg+3]);
special_lj[1] = special_coul[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
special_lj[2] = special_coul[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
special_lj[3] = special_coul[3] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4;
} else if (strcmp(arg[iarg],"lj") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
special_lj[1] = numeric(FLERR,arg[iarg+1]);
special_lj[2] = numeric(FLERR,arg[iarg+2]);
special_lj[3] = numeric(FLERR,arg[iarg+3]);
special_lj[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
special_lj[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
special_lj[3] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4;
} else if (strcmp(arg[iarg],"coul") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
special_coul[1] = numeric(FLERR,arg[iarg+1]);
special_coul[2] = numeric(FLERR,arg[iarg+2]);
special_coul[3] = numeric(FLERR,arg[iarg+3]);
special_coul[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
special_coul[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
special_coul[3] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4;
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
@ -836,104 +836,6 @@ void Force::set_special(int narg, char **arg)
error->all(FLERR,"Illegal special_bonds command");
}
/* ----------------------------------------------------------------------
read a floating point value from a string
generate an error if not a legitimate floating point value
called by various commands to check validity of their arguments
------------------------------------------------------------------------- */
double Force::numeric(const char *file, int line, char *str)
{
int n = 0;
if (str) n = strlen(str);
if (n == 0)
error->all(file,line,"Expected floating point parameter instead of"
" NULL or empty string in input script or data file");
for (int i = 0; i < n; i++) {
if (isdigit(str[i])) continue;
if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
if (str[i] == 'e' || str[i] == 'E') continue;
error->all(file,line,fmt::format("Expected floating point parameter "
"instead of '{}' in input script or data file",str));
}
return atof(str);
}
/* ----------------------------------------------------------------------
read an integer value from a string
generate an error if not a legitimate integer value
called by various commands to check validity of their arguments
------------------------------------------------------------------------- */
int Force::inumeric(const char *file, int line, char *str)
{
int n = 0;
if (str) n = strlen(str);
if (n == 0)
error->all(file,line,"Expected integer parameter instead of "
"NULL or empty string in input script or data file");
for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
error->all(file,line,fmt::format("Expected integer parameter instead "
"of '{}' in input script or data file",str));
}
return atoi(str);
}
/* ----------------------------------------------------------------------
read a big integer value from a string
generate an error if not a legitimate integer value
called by various commands to check validity of their arguments
------------------------------------------------------------------------- */
bigint Force::bnumeric(const char *file, int line, char *str)
{
int n = 0;
if (str) n = strlen(str);
if (n == 0)
error->all(file,line,"Expected integer parameter instead of "
"NULL or empty string in input script or data file");
for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
error->all(file,line,fmt::format("Expected integer parameter instead "
"of '{}' in input script or data file",str));
}
return ATOBIGINT(str);
}
/* ----------------------------------------------------------------------
read a tag integer value from a string
generate an error if not a legitimate integer value
called by various commands to check validity of their arguments
------------------------------------------------------------------------- */
tagint Force::tnumeric(const char *file, int line, char *str)
{
int n = 0;
if (str) n = strlen(str);
if (n == 0)
error->all(file,line,"Expected integer parameter instead of "
"NULL or empty string in input script or data file");
for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
error->all(file,line,fmt::format("Expected integer parameter instead "
"of '{}' in input script or data file",str));
}
return ATOTAGINT(str);
}
/* ----------------------------------------------------------------------
open a potential file as specified by name
if fails, search in dir specified by env variable LAMMPS_POTENTIALS