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

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

42
src/compute_atom_molecule.cpp
View File

@ -36,10 +36,10 @@ ComputeAtomMolecule::
ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4) error->all("Illegal compute atom/molecule command");
if (narg < 4) error->all(FLERR,"Illegal compute atom/molecule command");
if (atom->molecular == 0)
error->all("Compute atom/molecule requires molecular atom style");
error->all(FLERR,"Compute atom/molecule requires molecular atom style");
// parse args
@ -65,7 +65,7 @@ ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Illegal compute reduce command");
error->all(FLERR,"Illegal compute reduce command");
argindex[nvalues] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nvalues] = 0;
@ -75,7 +75,7 @@ ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
strcpy(ids[nvalues],suffix);
nvalues++;
delete [] suffix;
} else error->all("Illegal compute atom/molecule command");
} else error->all(FLERR,"Illegal compute atom/molecule command");
iarg++;
}
@ -86,46 +86,46 @@ ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
if (which[i] == COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all("Compute ID for compute atom/molecule does not exist");
error->all(FLERR,"Compute ID for compute atom/molecule does not exist");
if (modify->compute[icompute]->peratom_flag == 0)
error->all("Compute atom/molecule compute does not "
error->all(FLERR,"Compute atom/molecule compute does not "
"calculate per-atom values");
if (argindex[i] == 0 &&
modify->compute[icompute]->size_peratom_cols != 0)
error->all("Compute atom/molecule compute does not "
error->all(FLERR,"Compute atom/molecule compute does not "
"calculate a per-atom vector");
if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
error->all("Compute atom/molecule compute does not "
error->all(FLERR,"Compute atom/molecule compute does not "
"calculate a per-atom array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_peratom_cols)
error->all("Compute atom/molecule compute array is "
error->all(FLERR,"Compute atom/molecule compute array is "
"accessed out-of-range");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for compute atom/molecule does not exist");
error->all(FLERR,"Fix ID for compute atom/molecule does not exist");
if (modify->fix[ifix]->peratom_flag)
error->all("Compute atom/molecule fix does not "
error->all(FLERR,"Compute atom/molecule fix does not "
"calculate per-atom values");
if (argindex[i] == 0 &&
modify->fix[ifix]->size_peratom_cols != 0)
error->all("Compute atom/molecule fix does not "
error->all(FLERR,"Compute atom/molecule fix does not "
"calculate a per-atom vector");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
error->all("Compute atom/molecule fix does not "
error->all(FLERR,"Compute atom/molecule fix does not "
"calculate a per-atom array");
if (argindex[i] &&
argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all("Compute atom/molecule fix array is accessed out-of-range");
error->all(FLERR,"Compute atom/molecule fix array is accessed out-of-range");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all("Variable name for compute atom/molecule does not exist");
error->all(FLERR,"Variable name for compute atom/molecule does not exist");
if (input->variable->atomstyle(ivariable) == 0)
error->all("Compute atom/molecule variable is not "
error->all(FLERR,"Compute atom/molecule variable is not "
"atom-style variable");
}
}
@ -179,7 +179,7 @@ void ComputeAtomMolecule::init()
{
int ntmp = molecules_in_group(idlo,idhi);
if (ntmp != nmolecules)
error->all("Molecule count changed in compute atom/molecule");
error->all(FLERR,"Molecule count changed in compute atom/molecule");
// set indices and check validity of all computes,fixes,variables
@ -187,19 +187,19 @@ void ComputeAtomMolecule::init()
if (which[m] == COMPUTE) {
int icompute = modify->find_compute(ids[m]);
if (icompute < 0)
error->all("Compute ID for compute atom/molecule does not exist");
error->all(FLERR,"Compute ID for compute atom/molecule does not exist");
value2index[m] = icompute;
} else if (which[m] == FIX) {
int ifix = modify->find_fix(ids[m]);
if (ifix < 0)
error->all("Fix ID for compute atom/molecule does not exist");
error->all(FLERR,"Fix ID for compute atom/molecule does not exist");
value2index[m] = ifix;
} else if (which[m] == VARIABLE) {
int ivariable = input->variable->find(ids[m]);
if (ivariable < 0)
error->all("Variable name for compute atom/molecule does not exist");
error->all(FLERR,"Variable name for compute atom/molecule does not exist");
value2index[m] = ivariable;
} else value2index[m] = -1;
@ -301,7 +301,7 @@ void ComputeAtomMolecule::compute_one(int m)
} else if (which[m] == FIX) {
if (update->ntimestep % modify->fix[vidx]->peratom_freq)
error->all("Fix used in compute atom/molecule not computed "
error->all(FLERR,"Fix used in compute atom/molecule not computed "
"at compatible time");
Fix *fix = modify->fix[vidx];