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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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70
src/compute_reduce.cpp
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@ -39,8 +39,6 @@ enum{PERATOM,LOCAL};
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
@ -50,14 +48,14 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
{
int iarg;
if (strcmp(style,"reduce") == 0) {
if (narg < 5) error->all("Illegal compute reduce command");
if (narg < 5) error->all(FLERR,"Illegal compute reduce command");
idregion = NULL;
iarg = 3;
} else if (strcmp(style,"reduce/region") == 0) {
if (narg < 6) error->all("Illegal compute reduce/region command");
if (narg < 6) error->all(FLERR,"Illegal compute reduce/region command");
iregion = domain->find_region(arg[3]);
if (iregion == -1)
error->all("Region ID for compute reduce/region does not exist");
error->all(FLERR,"Region ID for compute reduce/region does not exist");
int n = strlen(arg[3]) + 1;
idregion = new char[n];
strcpy(idregion,arg[3]);
@ -68,7 +66,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg],"min") == 0) mode = MINN;
else if (strcmp(arg[iarg],"max") == 0) mode = MAXX;
else if (strcmp(arg[iarg],"ave") == 0) mode = AVE;
else error->all("Illegal compute reduce command");
else error->all(FLERR,"Illegal compute reduce command");
iarg++;
MPI_Comm_rank(world,&me);
@ -129,7 +127,7 @@ ComputeReduce::ComputeReduce(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;
@ -152,19 +150,19 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"replace") == 0) {
if (iarg+3 > narg) error->all("Illegal compute reduce command");
if (iarg+3 > narg) error->all(FLERR,"Illegal compute reduce command");
if (mode != MINN && mode != MAXX)
error->all("Compute reduce replace requires min or max mode");
error->all(FLERR,"Compute reduce replace requires min or max mode");
int col1 = atoi(arg[iarg+1]) - 1;
int col2 = atoi(arg[iarg+2]) - 1;
if (col1 < 0 || col1 >= nvalues || col2 < 0 || col2 >= nvalues)
error->all("Illegal compute reduce command");
if (col1 == col2) error->all("Illegal compute reduce command");
error->all(FLERR,"Illegal compute reduce command");
if (col1 == col2) error->all(FLERR,"Illegal compute reduce command");
if (replace[col1] >= 0 || replace[col2] >= 0)
error->all("Invalid replace values in compute reduce");
error->all(FLERR,"Invalid replace values in compute reduce");
replace[col1] = col2;
iarg += 3;
} else error->all("Illegal compute reduce command");
} else error->all(FLERR,"Illegal compute reduce command");
}
// delete replace if not set
@ -186,69 +184,69 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
else if (which[i] == COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all("Compute ID for compute reduce does not exist");
error->all(FLERR,"Compute ID for compute reduce does not exist");
if (modify->compute[icompute]->peratom_flag) {
flavor[i] = PERATOM;
if (argindex[i] == 0 &&
modify->compute[icompute]->size_peratom_cols != 0)
error->all("Compute reduce compute does not "
error->all(FLERR,"Compute reduce compute does not "
"calculate a per-atom vector");
if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
error->all("Compute reduce compute does not "
error->all(FLERR,"Compute reduce compute does not "
"calculate a per-atom array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_peratom_cols)
error->all("Compute reduce compute array is accessed out-of-range");
error->all(FLERR,"Compute reduce compute array is accessed out-of-range");
} else if (modify->compute[icompute]->local_flag) {
flavor[i] = LOCAL;
if (argindex[i] == 0 &&
modify->compute[icompute]->size_local_cols != 0)
error->all("Compute reduce compute does not "
error->all(FLERR,"Compute reduce compute does not "
"calculate a local vector");
if (argindex[i] && modify->compute[icompute]->size_local_cols == 0)
error->all("Compute reduce compute does not "
error->all(FLERR,"Compute reduce compute does not "
"calculate a local array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_local_cols)
error->all("Compute reduce compute array is accessed out-of-range");
} else error->all("Compute reduce compute calculates global values");
error->all(FLERR,"Compute reduce compute array is accessed out-of-range");
} else error->all(FLERR,"Compute reduce compute calculates global values");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for compute reduce does not exist");
error->all(FLERR,"Fix ID for compute reduce does not exist");
if (modify->fix[ifix]->peratom_flag) {
flavor[i] = PERATOM;
if (argindex[i] == 0 &&
modify->fix[ifix]->size_peratom_cols != 0)
error->all("Compute reduce fix does not "
error->all(FLERR,"Compute reduce fix does not "
"calculate a per-atom vector");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
error->all("Compute reduce fix does not "
error->all(FLERR,"Compute reduce fix does not "
"calculate a per-atom array");
if (argindex[i] &&
argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all("Compute reduce fix array is accessed out-of-range");
error->all(FLERR,"Compute reduce fix array is accessed out-of-range");
} else if (modify->fix[ifix]->local_flag) {
flavor[i] = LOCAL;
if (argindex[i] == 0 &&
modify->fix[ifix]->size_local_cols != 0)
error->all("Compute reduce fix does not "
error->all(FLERR,"Compute reduce fix does not "
"calculate a local vector");
if (argindex[i] && modify->fix[ifix]->size_local_cols == 0)
error->all("Compute reduce fix does not "
error->all(FLERR,"Compute reduce fix does not "
"calculate a local array");
if (argindex[i] &&
argindex[i] > modify->fix[ifix]->size_local_cols)
error->all("Compute reduce fix array is accessed out-of-range");
} else error->all("Compute reduce fix calculates global values");
error->all(FLERR,"Compute reduce fix array is accessed out-of-range");
} else error->all(FLERR,"Compute reduce fix calculates global values");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all("Variable name for compute reduce does not exist");
error->all(FLERR,"Variable name for compute reduce does not exist");
if (input->variable->atomstyle(ivariable) == 0)
error->all("Compute reduce variable is not atom-style variable");
error->all(FLERR,"Compute reduce variable is not atom-style variable");
flavor[i] = PERATOM;
}
}
@ -307,19 +305,19 @@ void ComputeReduce::init()
if (which[m] == COMPUTE) {
int icompute = modify->find_compute(ids[m]);
if (icompute < 0)
error->all("Compute ID for compute reduce does not exist");
error->all(FLERR,"Compute ID for compute reduce 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 reduce does not exist");
error->all(FLERR,"Fix ID for compute reduce 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 reduce does not exist");
error->all(FLERR,"Variable name for compute reduce does not exist");
value2index[m] = ivariable;
} else value2index[m] = -1;
@ -330,7 +328,7 @@ void ComputeReduce::init()
if (idregion) {
iregion = domain->find_region(idregion);
if (iregion == -1)
error->all("Region ID for compute reduce/region does not exist");
error->all(FLERR,"Region ID for compute reduce/region does not exist");
}
}
@ -531,7 +529,7 @@ double ComputeReduce::compute_one(int m, int flag)
} else if (which[m] == FIX) {
if (update->ntimestep % modify->fix[vidx]->peratom_freq)
error->all("Fix used in compute reduce not computed at compatible time");
error->all(FLERR,"Fix used in compute reduce not computed at compatible time");
Fix *fix = modify->fix[vidx];
if (flavor[m] == PERATOM) {