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use new API, join loops, modernize

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This commit is contained in:
Axel Kohlmeyer
2021-10-31 16:26:52 -04:00
parent 4395530756
commit 4f0f791417
7 changed files with 77 additions and 100 deletions
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100
src/fix_vector.cpp
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@ -65,64 +65,54 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
// setup and error check
// for fix inputs, check that fix frequency is acceptable
for (int i = 0; i < nvalues; i++) {
if (which[i] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix vector does not exist");
if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0)
error->all(FLERR,"Fix vector compute does not calculate a scalar");
if (argindex[i] && modify->compute[icompute]->vector_flag == 0)
error->all(FLERR,"Fix vector compute does not calculate a vector");
if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector)
error->all(FLERR,
"Fix vector compute vector is accessed out-of-range");
} else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix vector does not exist");
if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0)
error->all(FLERR,"Fix vector fix does not calculate a scalar");
if (argindex[i] && modify->fix[ifix]->vector_flag == 0)
error->all(FLERR,"Fix vector fix does not calculate a vector");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector)
error->all(FLERR,"Fix vector fix vector is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq)
error->all(FLERR,
"Fix for fix vector not computed at compatible time");
} else if (which[i] == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix vector does not exist");
if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0)
error->all(FLERR,"Fix vector variable is not equal-style variable");
if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Fix vector variable is not vector-style variable");
}
}
// this fix produces either a global vector or array
// intensive/extensive flags set by compute,fix,variable that produces value
int value,finalvalue;
for (int i = 0; i < nvalues; i++) {
if (which[i] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[modify->find_compute(ids[i])];
if (argindex[0] == 0) value = compute->extscalar;
else if (compute->extvector >= 0) value = compute->extvector;
else value = compute->extlist[argindex[0]-1];
auto icompute = modify->get_compute_by_id(ids[i]);
if (!icompute) error->all(FLERR,"Compute ID {} for fix vector does not exist",ids[i]);
if (argindex[i] == 0 && icompute->scalar_flag == 0)
error->all(FLERR,"Fix vector compute {} does not calculate a scalar",ids[i]);
if (argindex[i] && icompute->vector_flag == 0)
error->all(FLERR,"Fix vector compute {} does not calculate a vector",ids[i]);
if (argindex[i] && argindex[i] > icompute->size_vector)
error->all(FLERR,"Fix vector compute {} vector is accessed out-of-range",ids[i]);
if (argindex[i] == 0) value = icompute->extscalar;
else if (icompute->extvector >= 0) value = icompute->extvector;
else value = icompute->extlist[argindex[i]-1];
} else if (which[i] == ArgInfo::FIX) {
Fix *fix = modify->fix[modify->find_fix(ids[i])];
if (argindex[i] == 0) value = fix->extvector;
else value = fix->extarray;
} else if (which[i] == ArgInfo::VARIABLE) value = 0;
auto ifix = modify->get_fix_by_id(ids[i]);
if (!ifix) error->all(FLERR,"Fix ID {} for fix vector does not exist",ids[i]);
if (argindex[i] == 0 && ifix->scalar_flag == 0)
error->all(FLERR,"Fix vector fix {} does not calculate a scalar",ids[i]);
if (argindex[i] && ifix->vector_flag == 0)
error->all(FLERR,"Fix vector fix {} does not calculate a vector",ids[i]);
if (argindex[i] && argindex[i] > ifix->size_vector)
error->all(FLERR,"Fix vector fix {} vector is accessed out-of-range",ids[i]);
if (nevery % ifix->global_freq)
error->all(FLERR,"Fix for fix {} vector not computed at compatible time",ids[i]);
if (argindex[i] == 0) value = ifix->extvector;
else value = ifix->extarray;
} else if (which[i] == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name {} for fix vector does not exist",ids[i]);
if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0)
error->all(FLERR,"Fix vector variable {} is not equal-style variable",ids[i]);
if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Fix vector variable {} is not vector-style variable",ids[i]);
value = 0;
}
if (i == 0) finalvalue = value;
else if (value != finalvalue)
error->all(FLERR,"Fix vector cannot set output array "
"intensive/extensive from these inputs");
error->all(FLERR,"Fix vector cannot set output array intensive/extensive from these inputs");
}
if (nvalues == 1) {
@ -191,14 +181,12 @@ void FixVector::init()
for (int i = 0; i < nvalues; i++) {
if (which[i] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix vector does not exist");
if (icompute < 0) error->all(FLERR,"Compute ID {} for fix vector does not exist",id[i]);
value2index[i] = icompute;
} else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix vector does not exist");
if (ifix < 0) error->all(FLERR,"Fix ID {} for fix vector does not exist",id[i]);
value2index[i] = ifix;
} else if (which[i] == ArgInfo::VARIABLE) {
@ -254,7 +242,7 @@ void FixVector::end_of_step()
// invoke compute if not previously invoked
if (which[i] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[m];
auto compute = modify->get_compute_by_index(m);
if (argindex[i] == 0) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
@ -274,9 +262,9 @@ void FixVector::end_of_step()
} else if (which[i] == ArgInfo::FIX) {
if (argindex[i] == 0)
result[i] = modify->fix[m]->compute_scalar();
result[i] = modify->get_fix_by_index(m)->compute_scalar();
else
result[i] = modify->fix[m]->compute_vector(argindex[i]-1);
result[i] = modify->get_fix_by_index(m)->compute_vector(argindex[i]-1);
// evaluate equal-style or vector-style variable