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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14696 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-03-01 18:22:28 +00:00
parent 23ab6d4c0c
commit d1a65e5f6a
9 changed files with 639 additions and 88 deletions
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64
src/compute_slice.cpp
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@ -18,13 +18,15 @@
#include "modify.h"
#include "fix.h"
#include "group.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
enum{COMPUTE,FIX};
enum{COMPUTE,FIX,VARIABLE};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
@ -55,9 +57,11 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
for (int iarg = 6; iarg < narg; iarg++) {
if (strncmp(arg[iarg],"c_",2) == 0 ||
strncmp(arg[iarg],"f_",2) == 0) {
strncmp(arg[iarg],"f_",2) == 0 ||
strncmp(arg[iarg],"v_",2) == 0) {
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -89,36 +93,53 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Compute ID for compute slice does not exist");
if (modify->compute[icompute]->vector_flag) {
if (argindex[i])
error->all(FLERR,"Compute slice compute does not calculate a global array");
error->all(FLERR,"Compute slice compute does not "
"calculate a global array");
if (nstop > modify->compute[icompute]->size_vector)
error->all(FLERR,"Compute slice compute vector is accessed out-of-range");
error->all(FLERR,"Compute slice compute vector is "
"accessed out-of-range");
} else if (modify->compute[icompute]->array_flag) {
if (argindex[i] == 0)
error->all(FLERR,"Compute slice compute does not calculate a global vector");
error->all(FLERR,"Compute slice compute does not "
"calculate a global vector");
if (argindex[i] > modify->compute[icompute]->size_array_cols)
error->all(FLERR,"Compute slice compute array is accessed out-of-range");
error->all(FLERR,"Compute slice compute array is "
"accessed out-of-range");
if (nstop > modify->compute[icompute]->size_array_rows)
error->all(FLERR,"Compute slice compute array is accessed out-of-range");
error->all(FLERR,"Compute slice compute array is "
"accessed out-of-range");
} else error->all(FLERR,"Compute slice compute does not calculate "
"global vector or array");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute slice does not exist");
if (modify->fix[ifix]->vector_flag) {
if (argindex[i])
error->all(FLERR,"Compute slice fix does not calculate a global array");
error->all(FLERR,"Compute slice fix does not "
"calculate a global array");
if (nstop > modify->fix[ifix]->size_vector)
error->all(FLERR,"Compute slice fix vector is accessed out-of-range");
} else if (modify->fix[ifix]->array_flag) {
if (argindex[i] == 0)
error->all(FLERR,"Compute slice fix does not calculate a global vector");
error->all(FLERR,"Compute slice fix does not "
"calculate a global vector");
if (argindex[i] > modify->fix[ifix]->size_array_cols)
error->all(FLERR,"Compute slice fix array is accessed out-of-range");
if (nstop > modify->fix[ifix]->size_array_rows)
error->all(FLERR,"Compute slice fix array is accessed out-of-range");
} else error->all(FLERR,"Compute slice fix does not calculate "
"global vector or array");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for compute slice does not exist");
if (argindex[i] == 0 && input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Compute slice variable is not vector-style variable");
if (argindex[i])
error->all(FLERR,"Compute slice vector variable cannot be indexed");
}
}
@ -157,6 +178,8 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
extlist[j++] = modify->fix[ifix]->extlist[i-1];
}
} else extvector = modify->fix[ifix]->extarray;
} else if (which[0] == VARIABLE) {
extvector = 0;
}
} else {
@ -189,6 +212,8 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
} else {
if (modify->fix[ifix]->extarray) extarray = 1;
}
} else if (which[i] == VARIABLE) {
// variable is always intensive, does not change extarray
}
}
}
@ -225,6 +250,11 @@ void ComputeSlice::init()
if (ifix < 0)
error->all(FLERR,"Fix ID for compute slice does not exist");
value2index[m] = ifix;
} else if (which[m] == VARIABLE) {
int ivariable = input->variable->find(ids[m]);
if (ivariable < 0)
error->all(FLERR,"Variable name for compute slice does not exist");
value2index[m] = ivariable;
}
}
}
@ -292,7 +322,8 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
} else if (which[m] == FIX) {
if (update->ntimestep % modify->fix[value2index[m]]->global_freq)
error->all(FLERR,"Fix used in compute slice not computed at compatible time");
error->all(FLERR,"Fix used in compute slice not "
"computed at compatible time");
Fix *fix = modify->fix[value2index[m]];
if (argindex[m] == 0) {
@ -309,5 +340,18 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
j += stride;
}
}
// invoke vector-style variable
} else if (which[m] == VARIABLE) {
double *varvec;
int nvec = input->variable->compute_vector(value2index[m],&varvec);
if (nvec < nstop)
error->all(FLERR,"Compute slice variable is not long enough");
j = 0;
for (i = nstart; i < nstop; i += nskip) {
vec[j] = varvec[i-1];
j += stride;
}
}
}