modernize fix vector
This commit is contained in:
Axel Kohlmeyer
@ -1,4 +1,3 @@
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// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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@ -26,41 +25,34 @@
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using namespace LAMMPS_NS;
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using namespace FixConst;
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enum{ONE,RUNNING,WINDOW};
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enum{SCALAR,VECTOR};
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enum { ONE, RUNNING, WINDOW };
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enum { SCALAR, VECTOR };
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/* ---------------------------------------------------------------------- */
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FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg),
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nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), ids(nullptr), vector(nullptr), array(nullptr)
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Fix(lmp, narg, arg), vector(nullptr), array(nullptr)
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{
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if (narg < 5) error->all(FLERR,"Illegal fix vector command");
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if (narg < 5) utils::missing_cmd_args(FLERR, "fix vector", error);
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nevery = utils::inumeric(FLERR,arg[3],false,lmp);
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if (nevery <= 0) error->all(FLERR,"Illegal fix vector command");
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nevery = utils::inumeric(FLERR, arg[3], false, lmp);
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if (nevery <= 0) error->all(FLERR, "Invalid fix vector every argument: {}", nevery);
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nvalues = narg-4;
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which = new int[nvalues];
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argindex = new int[nvalues];
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value2index = new int[nvalues];
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ids = new char*[nvalues];
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nvalues = 0;
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values.clear();
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for (int iarg = 4; iarg < narg; iarg++) {
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ArgInfo argi(arg[iarg]);
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which[nvalues] = argi.get_type();
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argindex[nvalues] = argi.get_index1();
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ids[nvalues] = argi.copy_name();
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value_t val;
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val.which = argi.get_type();
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val.argindex = argi.get_index1();
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val.id = argi.get_name();
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val.val.c = nullptr;
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if ((argi.get_type() == ArgInfo::UNKNOWN)
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|| (argi.get_type() == ArgInfo::NONE)
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|| (argi.get_dim() > 1))
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error->all(FLERR,"Illegal fix vector command");
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if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_type() == ArgInfo::NONE) ||
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(argi.get_dim() > 1))
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error->all(FLERR, "Invalid fix vector argument: {}", arg[iarg]);
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nvalues++;
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values.push_back(val);
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}
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// setup and error check
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@ -68,59 +60,70 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
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// this fix produces either a global vector or array
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// intensive/extensive flags set by compute,fix,variable that produces value
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int value,finalvalue;
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for (int i = 0; i < nvalues; i++) {
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if (which[i] == ArgInfo::COMPUTE) {
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auto icompute = modify->get_compute_by_id(ids[i]);
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if (!icompute) error->all(FLERR,"Compute ID {} for fix vector does not exist",ids[i]);
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if (argindex[i] == 0 && icompute->scalar_flag == 0)
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error->all(FLERR,"Fix vector compute {} does not calculate a scalar",ids[i]);
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if (argindex[i] && icompute->vector_flag == 0)
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error->all(FLERR,"Fix vector compute {} does not calculate a vector",ids[i]);
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if (argindex[i] && argindex[i] > icompute->size_vector)
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error->all(FLERR,"Fix vector compute {} vector is accessed out-of-range",ids[i]);
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int value, finalvalue;
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bool first = true;
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for (auto &val : values) {
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if (val.which == ArgInfo::COMPUTE) {
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auto icompute = modify->get_compute_by_id(val.id);
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if (!icompute) error->all(FLERR, "Compute ID {} for fix vector does not exist", val.id);
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if (val.argindex == 0 && icompute->scalar_flag == 0)
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error->all(FLERR, "Fix vector compute {} does not calculate a scalar", val.id);
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if (val.argindex && icompute->vector_flag == 0)
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error->all(FLERR, "Fix vector compute {} does not calculate a vector", val.id);
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if (val.argindex && (val.argindex > icompute->size_vector))
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error->all(FLERR, "Fix vector compute {} vector is accessed out-of-range", val.id);
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if (argindex[i] == 0) value = icompute->extscalar;
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else if (icompute->extvector >= 0) value = icompute->extvector;
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else value = icompute->extlist[argindex[i]-1];
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if (val.argindex == 0)
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value = icompute->extscalar;
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else if (icompute->extvector >= 0)
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value = icompute->extvector;
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else
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value = icompute->extlist[val.argindex - 1];
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val.val.c = icompute;
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} else if (which[i] == ArgInfo::FIX) {
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auto ifix = modify->get_fix_by_id(ids[i]);
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if (!ifix) error->all(FLERR,"Fix ID {} for fix vector does not exist",ids[i]);
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if (argindex[i] == 0 && ifix->scalar_flag == 0)
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error->all(FLERR,"Fix vector fix {} does not calculate a scalar",ids[i]);
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if (argindex[i] && ifix->vector_flag == 0)
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error->all(FLERR,"Fix vector fix {} does not calculate a vector",ids[i]);
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if (argindex[i] && argindex[i] > ifix->size_vector)
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error->all(FLERR,"Fix vector fix {} vector is accessed out-of-range",ids[i]);
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} else if (val.which == ArgInfo::FIX) {
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auto ifix = modify->get_fix_by_id(val.id);
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if (!ifix) error->all(FLERR, "Fix ID {} for fix vector does not exist", val.id);
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if (val.argindex == 0 && ifix->scalar_flag == 0)
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error->all(FLERR, "Fix vector fix {} does not calculate a scalar", val.id);
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if (val.argindex && ifix->vector_flag == 0)
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error->all(FLERR, "Fix vector fix {} does not calculate a vector", val.id);
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if (val.argindex && val.argindex > ifix->size_vector)
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error->all(FLERR, "Fix vector fix {} vector is accessed out-of-range", val.id);
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if (nevery % ifix->global_freq)
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error->all(FLERR,"Fix for fix {} vector not computed at compatible time",ids[i]);
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error->all(FLERR, "Fix for fix {} vector not computed at compatible time", val.id);
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if (argindex[i] == 0) value = ifix->extvector;
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else value = ifix->extarray;
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if (val.argindex == 0)
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value = ifix->extvector;
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else
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value = ifix->extarray;
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val.val.f = ifix;
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} else if (which[i] == ArgInfo::VARIABLE) {
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int ivariable = input->variable->find(ids[i]);
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} else if (val.which == ArgInfo::VARIABLE) {
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int ivariable = input->variable->find(val.id.c_str());
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if (ivariable < 0)
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error->all(FLERR,"Variable name {} for fix vector does not exist",ids[i]);
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if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0)
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error->all(FLERR,"Fix vector variable {} is not equal-style variable",ids[i]);
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if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
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error->all(FLERR,"Fix vector variable {} is not vector-style variable",ids[i]);
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error->all(FLERR, "Variable name {} for fix vector does not exist", val.id);
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if (val.argindex == 0 && input->variable->equalstyle(ivariable) == 0)
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error->all(FLERR, "Fix vector variable {} is not equal-style variable", val.id);
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if (val.argindex && input->variable->vectorstyle(ivariable) == 0)
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error->all(FLERR, "Fix vector variable {} is not vector-style variable", val.id);
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value = 0;
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val.val.v = ivariable;
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}
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if (i == 0) finalvalue = value;
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else if (value != finalvalue)
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error->all(FLERR,"Fix vector cannot set output array intensive/extensive from these inputs");
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if (first) {
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finalvalue = value;
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first = false;
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} else if (value != finalvalue)
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error->all(FLERR, "Fix vector cannot set output array intensive/extensive from these inputs");
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}
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if (nvalues == 1) {
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if (values.size() == 1) {
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vector_flag = 1;
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extvector = finalvalue;
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} else {
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array_flag = 1;
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size_array_cols = nvalues;
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size_array_cols = values.size();
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extarray = finalvalue;
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}
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@ -132,15 +135,17 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
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vector = nullptr;
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array = nullptr;
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ncount = ncountmax = 0;
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if (nvalues == 1) size_vector = 0;
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else size_array_rows = 0;
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if (values.size() == 1)
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size_vector = 0;
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else
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size_array_rows = 0;
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// nextstep = next step on which end_of_step does something
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// add nextstep to all computes that store invocation times
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// since don't know a priori which are invoked by this fix
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// once in end_of_step() can set timestep for ones actually invoked
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nextstep = (update->ntimestep/nevery)*nevery;
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nextstep = (update->ntimestep / nevery) * nevery;
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if (nextstep < update->ntimestep) nextstep += nevery;
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modify->addstep_compute_all(nextstep);
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@ -153,12 +158,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
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FixVector::~FixVector()
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{
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delete [] which;
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delete [] argindex;
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delete [] value2index;
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for (int i = 0; i < nvalues; i++) delete [] ids[i];
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delete [] ids;
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values.clear();
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memory->destroy(vector);
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memory->destroy(array);
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}
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@ -178,22 +178,19 @@ void FixVector::init()
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{
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// set current indices for all computes,fixes,variables
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for (int i = 0; i < nvalues; i++) {
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if (which[i] == ArgInfo::COMPUTE) {
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int icompute = modify->find_compute(ids[i]);
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if (icompute < 0) error->all(FLERR,"Compute ID {} for fix vector does not exist",id[i]);
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value2index[i] = icompute;
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for (auto &val : values) {
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if (val.which == ArgInfo::COMPUTE) {
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val.val.c = modify->get_compute_by_id(val.id);
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if (!val.val.c) error->all(FLERR, "Compute ID {} for fix vector does not exist", val.id);
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} else if (which[i] == ArgInfo::FIX) {
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int ifix = modify->find_fix(ids[i]);
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if (ifix < 0) error->all(FLERR,"Fix ID {} for fix vector does not exist",id[i]);
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value2index[i] = ifix;
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} else if (val.which == ArgInfo::FIX) {
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val.val.f = modify->get_fix_by_id(val.id);
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if (!val.val.f) error->all(FLERR, "Fix ID {} for fix vector does not exist", val.id);
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} else if (which[i] == ArgInfo::VARIABLE) {
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int ivariable = input->variable->find(ids[i]);
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if (ivariable < 0)
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error->all(FLERR,"Variable name for fix vector does not exist");
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value2index[i] = ivariable;
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} else if (val.which == ArgInfo::VARIABLE) {
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int ivariable = input->variable->find(val.id.c_str());
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if (ivariable < 0) error->all(FLERR, "Variable name for fix vector does not exist");
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val.val.v = ivariable;
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}
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}
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@ -201,11 +198,13 @@ void FixVector::init()
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// use endstep to allow for subsequent runs with "pre no"
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// nsize = # of entries from initialstep to finalstep
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bigint finalstep = update->endstep/nevery * nevery;
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bigint finalstep = update->endstep / nevery * nevery;
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if (finalstep > update->endstep) finalstep -= nevery;
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ncountmax = (finalstep-initialstep)/nevery + 1;
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if (nvalues == 1) memory->grow(vector,ncountmax,"vector:vector");
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else memory->grow(array,ncountmax,nvalues,"vector:array");
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ncountmax = (finalstep - initialstep) / nevery + 1;
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if (values.size() == 1)
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memory->grow(vector, ncountmax, "vector:vector");
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else
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memory->grow(array, ncountmax, values.size(), "vector:array");
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}
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/* ----------------------------------------------------------------------
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@ -224,61 +223,64 @@ void FixVector::end_of_step()
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// skip if not step which requires doing something
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if (update->ntimestep != nextstep) return;
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if (ncount == ncountmax)
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error->all(FLERR,"Overflow of allocated fix vector storage");
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if (ncount == ncountmax) error->all(FLERR, "Overflow of allocated fix vector storage");
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// accumulate results of computes,fixes,variables to local copy
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// compute/fix/variable may invoke computes so wrap with clear/add
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double *result;
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if (nvalues == 1) result = &vector[ncount];
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else result = array[ncount];
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if (values.size() == 1)
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result = &vector[ncount];
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else
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result = array[ncount];
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modify->clearstep_compute();
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for (int i = 0; i < nvalues; i++) {
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int m = value2index[i];
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int i = 0;
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for (auto &val : values) {
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// invoke compute if not previously invoked
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if (which[i] == ArgInfo::COMPUTE) {
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auto compute = modify->get_compute_by_index(m);
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if (val.which == ArgInfo::COMPUTE) {
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if (argindex[i] == 0) {
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if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
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compute->compute_scalar();
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compute->invoked_flag |= Compute::INVOKED_SCALAR;
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if (val.argindex == 0) {
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if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) {
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val.val.c->compute_scalar();
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val.val.c->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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result[i] = compute->scalar;
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result[i] = val.val.c->scalar;
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} else {
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if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
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compute->compute_vector();
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compute->invoked_flag |= Compute::INVOKED_VECTOR;
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if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) {
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val.val.c->compute_vector();
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val.val.c->invoked_flag |= Compute::INVOKED_VECTOR;
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}
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result[i] = compute->vector[argindex[i]-1];
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result[i] = val.val.c->vector[val.argindex - 1];
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}
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// access fix fields, guaranteed to be ready
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// access fix fields, guaranteed to be ready
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} else if (which[i] == ArgInfo::FIX) {
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if (argindex[i] == 0)
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result[i] = modify->get_fix_by_index(m)->compute_scalar();
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} else if (val.which == ArgInfo::FIX) {
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if (val.argindex == 0)
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result[i] = val.val.f->compute_scalar();
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else
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result[i] = modify->get_fix_by_index(m)->compute_vector(argindex[i]-1);
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result[i] = val.val.f->compute_vector(val.argindex - 1);
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// evaluate equal-style or vector-style variable
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// evaluate equal-style or vector-style variable
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} else if (which[i] == ArgInfo::VARIABLE) {
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if (argindex[i] == 0)
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result[i] = input->variable->compute_equal(m);
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} else if (val.which == ArgInfo::VARIABLE) {
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if (val.argindex == 0)
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result[i] = input->variable->compute_equal(val.val.v);
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else {
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double *varvec;
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int nvec = input->variable->compute_vector(m,&varvec);
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int index = argindex[i];
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if (nvec < index) result[i] = 0.0;
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else result[i] = varvec[index-1];
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int nvec = input->variable->compute_vector(val.val.v, &varvec);
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int index = val.argindex;
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if (nvec < index)
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result[i] = 0.0;
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else
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result[i] = varvec[index - 1];
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}
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}
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++i;
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}
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// trigger computes on next needed step
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@ -289,8 +291,10 @@ void FixVector::end_of_step()
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// update size of vector or array
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ncount++;
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if (nvalues == 1) size_vector++;
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else size_array_rows++;
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if (values.size() == 1)
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size_vector++;
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else
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size_array_rows++;
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}
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/* ----------------------------------------------------------------------
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