reduce redundant code with helper functions and simplify by using std::string
This commit is contained in:
Axel Kohlmeyer
532
src/thermo.cpp
532
src/thermo.cpp
@ -1025,6 +1025,81 @@ int Thermo::add_variable(const char *id)
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id_variable[nvariable] = utils::strdup(id);
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nvariable++;
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return nvariable-1;
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/* ----------------------------------------------------------------------
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check whether temperature compute is defined, available, and current
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------------------------------------------------------------------------- */
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void Thermo::check_temp(const std::string &keyword)
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{
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if (!temperature)
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error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init temperature",
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keyword);
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if (update->whichflag == 0) {
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if (temperature->invoked_scalar != update->ntimestep)
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error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current",
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temperature->style, temperature->id);
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} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
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temperature->compute_scalar();
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temperature->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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}
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/* ----------------------------------------------------------------------
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check whether potential energy compute is defined, available, and current
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------------------------------------------------------------------------- */
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void Thermo::check_pe(const std::string &keyword)
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{
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy",
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keyword);
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if (update->whichflag == 0) {
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if (pe->invoked_scalar != update->ntimestep)
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error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current",
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pe->style, pe->id);
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} else {
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pe->compute_scalar();
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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}
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/* ----------------------------------------------------------------------
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check whether scalar pressure compute is defined, available, and current
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------------------------------------------------------------------------- */
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void Thermo::check_press_scalar(const std::string &keyword)
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{
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if (!pressure)
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error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
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if (update->whichflag == 0) {
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if (pressure->invoked_scalar != update->ntimestep)
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error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current",
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pressure->style, pressure->id);
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} else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
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pressure->compute_scalar();
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pressure->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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}
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/* ----------------------------------------------------------------------
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check whether pressure tensor compute is defined, available, and current
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------------------------------------------------------------------------- */
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void Thermo::check_press_vector(const std::string &keyword)
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{
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if (!pressure)
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error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init press", keyword);
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if (update->whichflag == 0) {
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if (pressure->invoked_vector != update->ntimestep)
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error->all(FLERR, "Compute {} {} used in variable thermo keyword between runs is not current",
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pressure->style, pressure->id);
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} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
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pressure->compute_vector();
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pressure->invoked_flag |= Compute::INVOKED_VECTOR;
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}
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}
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/* ----------------------------------------------------------------------
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@ -1035,14 +1110,16 @@ int Thermo::add_variable(const char *id)
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CUSTOMIZATION: add a new keyword by adding a suitable if statement
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------------------------------------------------------------------------- */
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int Thermo::evaluate_keyword(const char *word, double *answer)
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int Thermo::evaluate_keyword(const std::string &word, double *answer)
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{
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// turn off normflag if natoms = 0 to avoid divide by 0
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// normflag must be set for lo-level thermo routines that may be invoked
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natoms = atom->natoms;
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if (natoms == 0) normflag = 0;
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else normflag = normvalue;
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if (natoms == 0)
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normflag = 0;
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else
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normflag = normvalue;
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// invoke a lo-level thermo routine to compute the variable value
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// if keyword requires a compute, error if thermo doesn't use the compute
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@ -1056,435 +1133,242 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
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// because evdwl/etc may have set invoked_flag w/out
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// actually invoking pe->compute_scalar()
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if (strcmp(word,"step") == 0) {
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if (word == "step") {
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compute_step();
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dvalue = bivalue;
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} else if (strcmp(word,"elapsed") == 0) {
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} else if (word == "elapsed") {
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if (update->whichflag == 0)
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error->all(FLERR,"This variable thermo keyword cannot be used between runs");
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error->all(FLERR, "This variable thermo keyword cannot be used between runs");
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compute_elapsed();
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dvalue = bivalue;
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} else if (strcmp(word,"elaplong") == 0) {
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} else if (word == "elaplong") {
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if (update->whichflag == 0)
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error->all(FLERR,"This variable thermo keyword cannot be used between runs");
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error->all(FLERR, "This variable thermo keyword cannot be used between runs");
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compute_elapsed_long();
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dvalue = bivalue;
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} else if (strcmp(word,"dt") == 0) {
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} else if (word == "dt") {
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compute_dt();
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} else if (strcmp(word,"time") == 0) {
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} else if (word == "time") {
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compute_time();
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} else if (strcmp(word,"cpu") == 0) {
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} else if (word == "cpu") {
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if (update->whichflag == 0)
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error->all(FLERR,
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"This variable thermo keyword cannot be used between runs");
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error->all(FLERR, "This variable thermo keyword cannot be used between runs");
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compute_cpu();
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} else if (strcmp(word,"tpcpu") == 0) {
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} else if (word == "tpcpu") {
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if (update->whichflag == 0)
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error->all(FLERR,
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"This variable thermo keyword cannot be used between runs");
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error->all(FLERR, "This variable thermo keyword cannot be used between runs");
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compute_tpcpu();
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} else if (strcmp(word,"spcpu") == 0) {
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} else if (word == "spcpu") {
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if (update->whichflag == 0)
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error->all(FLERR,
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"This variable thermo keyword cannot be used between runs");
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error->all(FLERR, "This variable thermo keyword cannot be used between runs");
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compute_spcpu();
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} else if (strcmp(word,"cpuremain") == 0) {
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} else if (word == "cpuremain") {
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if (update->whichflag == 0)
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error->all(FLERR,
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"This variable thermo keyword cannot be used between runs");
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error->all(FLERR, "This variable thermo keyword cannot be used between runs");
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compute_cpuremain();
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} else if (strcmp(word,"part") == 0) {
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} else if (word == "part") {
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compute_part();
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dvalue = ivalue;
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} else if (strcmp(word,"timeremain") == 0) {
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} else if (word == "timeremain") {
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compute_timeremain();
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} else if (strcmp(word,"atoms") == 0) {
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} else if (word == "atoms") {
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compute_atoms();
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dvalue = bivalue;
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} else if (strcmp(word,"bonds") == 0) {
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} else if (word == "bonds") {
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compute_bonds();
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dvalue = bivalue;
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} else if (strcmp(word,"angles") == 0) {
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} else if (word == "angles") {
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compute_angles();
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dvalue = bivalue;
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} else if (strcmp(word,"dihedrals") == 0) {
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} else if (word == "dihedrals") {
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compute_dihedrals();
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dvalue = bivalue;
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} else if (strcmp(word,"impropers") == 0) {
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} else if (word == "impropers") {
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compute_impropers();
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dvalue = bivalue;
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} else if (strcmp(word,"temp") == 0) {
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if (!temperature)
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error->all(FLERR,"Thermo keyword in variable requires "
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"thermo to use/init temp");
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if (update->whichflag == 0) {
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if (temperature->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
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"is not current");
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} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
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temperature->compute_scalar();
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temperature->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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} else if (word == "temp") {
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check_temp(word);
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compute_temp();
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} else if (strcmp(word,"press") == 0) {
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if (!pressure)
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error->all(FLERR,"Thermo keyword in variable requires "
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"thermo to use/init press");
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if (update->whichflag == 0) {
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if (pressure->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
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"is not current");
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} else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
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pressure->compute_scalar();
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pressure->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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} else if (word == "press") {
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check_press_scalar(word);
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compute_press();
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} else if (strcmp(word,"pe") == 0) {
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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if (update->whichflag == 0) {
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if (pe->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
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"is not current");
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} else {
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pe->compute_scalar();
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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} else if (word == "pe") {
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check_pe(word);
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compute_pe();
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} else if (strcmp(word,"ke") == 0) {
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if (!temperature)
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error->all(FLERR,"Thermo keyword in variable requires "
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"thermo to use/init temp");
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if (update->whichflag == 0) {
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if (temperature->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
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"is not current");
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} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
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temperature->compute_scalar();
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temperature->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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} else if (word == "ke") {
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check_temp(word);
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compute_ke();
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} else if (strcmp(word,"etotal") == 0) {
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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if (update->whichflag == 0) {
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if (pe->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
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"is not current");
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} else {
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pe->compute_scalar();
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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if (!temperature)
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error->all(FLERR,"Thermo keyword in variable requires "
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"thermo to use/init temp");
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if (update->whichflag == 0) {
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if (temperature->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
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"is not current");
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} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
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temperature->compute_scalar();
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temperature->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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} else if (word == "etotal") {
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check_pe(word);
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check_temp(word);
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compute_etotal();
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} else if (strcmp(word,"evdwl") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "evdwl") {
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check_pe(word);
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compute_evdwl();
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} else if (strcmp(word,"ecoul") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "ecoul") {
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check_pe(word);
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compute_ecoul();
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} else if (strcmp(word,"epair") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "epair") {
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check_pe(word);
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compute_epair();
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} else if (strcmp(word,"ebond") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "ebond") {
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check_pe(word);
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compute_ebond();
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} else if (strcmp(word,"eangle") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "eangle") {
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check_pe(word);
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compute_eangle();
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} else if (strcmp(word,"edihed") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "edihed") {
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check_pe(word);
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compute_edihed();
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} else if (strcmp(word,"eimp") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "eimp") {
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check_pe(word);
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compute_eimp();
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} else if (strcmp(word,"emol") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "emol") {
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check_pe(word);
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compute_emol();
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} else if (strcmp(word,"elong") == 0) {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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} else if (word == "elong") {
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check_pe(word);
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compute_elong();
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} else if (strcmp(word,"etail") == 0) {
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} else if (word == "etail") {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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error->all(FLERR, "Energy was not tallied on needed timestep");
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compute_etail();
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} else if (strcmp(word,"enthalpy") == 0) {
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if (!pe)
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error->all(FLERR,
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"Thermo keyword in variable requires thermo to use/init pe");
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if (update->whichflag == 0) {
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if (pe->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
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"is not current");
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} else {
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pe->compute_scalar();
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pe->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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if (!temperature)
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error->all(FLERR,"Thermo keyword in variable requires "
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"thermo to use/init temp");
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if (update->whichflag == 0) {
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if (temperature->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
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"is not current");
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} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
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temperature->compute_scalar();
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temperature->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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if (!pressure)
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error->all(FLERR,"Thermo keyword in variable requires "
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"thermo to use/init press");
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if (update->whichflag == 0) {
|
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if (pressure->invoked_scalar != update->ntimestep)
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error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
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"is not current");
|
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} else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
|
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pressure->compute_scalar();
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pressure->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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} else if (word == "enthalpy") {
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check_pe(word);
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check_temp(word);
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check_press_scalar(word);
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compute_enthalpy();
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} else if (strcmp(word,"ecouple") == 0) compute_ecouple();
|
||||
} else if (word == "ecouple")
|
||||
compute_ecouple();
|
||||
|
||||
else if (strcmp(word,"econserve") == 0) {
|
||||
if (!pe)
|
||||
error->all(FLERR,
|
||||
"Thermo keyword in variable requires thermo to use/init pe");
|
||||
if (update->whichflag == 0) {
|
||||
if (pe->invoked_scalar != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else {
|
||||
pe->compute_scalar();
|
||||
pe->invoked_flag |= Compute::INVOKED_SCALAR;
|
||||
}
|
||||
if (!temperature)
|
||||
error->all(FLERR,"Thermo keyword in variable requires "
|
||||
"thermo to use/init temp");
|
||||
if (update->whichflag == 0) {
|
||||
if (temperature->invoked_scalar != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
|
||||
temperature->compute_scalar();
|
||||
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
|
||||
}
|
||||
else if (word == "econserve") {
|
||||
check_pe(word);
|
||||
check_temp(word);
|
||||
compute_econserve();
|
||||
|
||||
} else if (strcmp(word,"vol") == 0) compute_vol();
|
||||
else if (strcmp(word,"density") == 0) compute_density();
|
||||
else if (strcmp(word,"lx") == 0) compute_lx();
|
||||
else if (strcmp(word,"ly") == 0) compute_ly();
|
||||
else if (strcmp(word,"lz") == 0) compute_lz();
|
||||
} else if (word == "vol")
|
||||
compute_vol();
|
||||
else if (word == "density")
|
||||
compute_density();
|
||||
else if (word == "lx")
|
||||
compute_lx();
|
||||
else if (word == "ly")
|
||||
compute_ly();
|
||||
else if (word == "lz")
|
||||
compute_lz();
|
||||
|
||||
else if (strcmp(word,"xlo") == 0) compute_xlo();
|
||||
else if (strcmp(word,"xhi") == 0) compute_xhi();
|
||||
else if (strcmp(word,"ylo") == 0) compute_ylo();
|
||||
else if (strcmp(word,"yhi") == 0) compute_yhi();
|
||||
else if (strcmp(word,"zlo") == 0) compute_zlo();
|
||||
else if (strcmp(word,"zhi") == 0) compute_zhi();
|
||||
else if (word == "xlo")
|
||||
compute_xlo();
|
||||
else if (word == "xhi")
|
||||
compute_xhi();
|
||||
else if (word == "ylo")
|
||||
compute_ylo();
|
||||
else if (word == "yhi")
|
||||
compute_yhi();
|
||||
else if (word == "zlo")
|
||||
compute_zlo();
|
||||
else if (word == "zhi")
|
||||
compute_zhi();
|
||||
|
||||
else if (strcmp(word,"xy") == 0) compute_xy();
|
||||
else if (strcmp(word,"xz") == 0) compute_xz();
|
||||
else if (strcmp(word,"yz") == 0) compute_yz();
|
||||
else if (word == "xy")
|
||||
compute_xy();
|
||||
else if (word == "xz")
|
||||
compute_xz();
|
||||
else if (word == "yz")
|
||||
compute_yz();
|
||||
|
||||
else if (strcmp(word,"xlat") == 0) compute_xlat();
|
||||
else if (strcmp(word,"ylat") == 0) compute_ylat();
|
||||
else if (strcmp(word,"zlat") == 0) compute_zlat();
|
||||
else if (word == "xlat")
|
||||
compute_xlat();
|
||||
else if (word == "ylat")
|
||||
compute_ylat();
|
||||
else if (word == "zlat")
|
||||
compute_zlat();
|
||||
|
||||
else if (strcmp(word,"pxx") == 0) {
|
||||
if (!pressure)
|
||||
error->all(FLERR,"Thermo keyword in variable requires "
|
||||
"thermo to use/init press");
|
||||
if (update->whichflag == 0) {
|
||||
if (pressure->invoked_vector != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
|
||||
pressure->compute_vector();
|
||||
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
|
||||
}
|
||||
else if (word == "pxx") {
|
||||
check_press_vector(word);
|
||||
compute_pxx();
|
||||
|
||||
} else if (strcmp(word,"pyy") == 0) {
|
||||
if (!pressure)
|
||||
error->all(FLERR,"Thermo keyword in variable requires "
|
||||
"thermo to use/init press");
|
||||
if (update->whichflag == 0) {
|
||||
if (pressure->invoked_vector != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
|
||||
pressure->compute_vector();
|
||||
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
|
||||
}
|
||||
} else if (word == "pyy") {
|
||||
check_press_vector(word);
|
||||
compute_pyy();
|
||||
|
||||
} else if (strcmp(word,"pzz") == 0) {
|
||||
if (!pressure)
|
||||
error->all(FLERR,"Thermo keyword in variable requires "
|
||||
"thermo to use/init press");
|
||||
if (update->whichflag == 0) {
|
||||
if (pressure->invoked_vector != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
|
||||
pressure->compute_vector();
|
||||
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
|
||||
}
|
||||
} else if (word == "pzz") {
|
||||
check_press_vector(word);
|
||||
compute_pzz();
|
||||
|
||||
} else if (strcmp(word,"pxy") == 0) {
|
||||
if (!pressure)
|
||||
error->all(FLERR,"Thermo keyword in variable requires "
|
||||
"thermo to use/init press");
|
||||
if (update->whichflag == 0) {
|
||||
if (pressure->invoked_vector != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
|
||||
pressure->compute_vector();
|
||||
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
|
||||
}
|
||||
} else if (word == "pxy") {
|
||||
check_press_vector(word);
|
||||
compute_pxy();
|
||||
|
||||
} else if (strcmp(word,"pxz") == 0) {
|
||||
if (!pressure)
|
||||
error->all(FLERR,"Thermo keyword in variable requires "
|
||||
"thermo to use/init press");
|
||||
if (update->whichflag == 0) {
|
||||
if (pressure->invoked_vector != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
|
||||
pressure->compute_vector();
|
||||
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
|
||||
}
|
||||
} else if (word == "pxz") {
|
||||
check_press_vector(word);
|
||||
compute_pxz();
|
||||
|
||||
} else if (strcmp(word,"pyz") == 0) {
|
||||
if (!pressure)
|
||||
error->all(FLERR,"Thermo keyword in variable requires "
|
||||
"thermo to use/init press");
|
||||
if (update->whichflag == 0) {
|
||||
if (pressure->invoked_vector != update->ntimestep)
|
||||
error->all(FLERR,"Compute used in variable thermo keyword between runs "
|
||||
"is not current");
|
||||
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
|
||||
pressure->compute_vector();
|
||||
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
|
||||
}
|
||||
} else if (word == "pyz") {
|
||||
check_press_vector(word);
|
||||
compute_pyz();
|
||||
}
|
||||
|
||||
else if (strcmp(word,"fmax") == 0) compute_fmax();
|
||||
else if (strcmp(word,"fnorm") == 0) compute_fnorm();
|
||||
else if (word == "fmax")
|
||||
compute_fmax();
|
||||
else if (word == "fnorm")
|
||||
compute_fnorm();
|
||||
|
||||
else if (strcmp(word,"nbuild") == 0) {
|
||||
else if (word == "nbuild") {
|
||||
compute_nbuild();
|
||||
dvalue = bivalue;
|
||||
} else if (strcmp(word,"ndanger") == 0) {
|
||||
} else if (word == "ndanger") {
|
||||
compute_ndanger();
|
||||
dvalue = bivalue;
|
||||
}
|
||||
|
||||
else if (strcmp(word,"cella") == 0) compute_cella();
|
||||
else if (strcmp(word,"cellb") == 0) compute_cellb();
|
||||
else if (strcmp(word,"cellc") == 0) compute_cellc();
|
||||
else if (strcmp(word,"cellalpha") == 0) compute_cellalpha();
|
||||
else if (strcmp(word,"cellbeta") == 0) compute_cellbeta();
|
||||
else if (strcmp(word,"cellgamma") == 0) compute_cellgamma();
|
||||
else if (word == "cella")
|
||||
compute_cella();
|
||||
else if (word == "cellb")
|
||||
compute_cellb();
|
||||
else if (word == "cellc")
|
||||
compute_cellc();
|
||||
else if (word == "cellalpha")
|
||||
compute_cellalpha();
|
||||
else if (word == "cellbeta")
|
||||
compute_cellbeta();
|
||||
else if (word == "cellgamma")
|
||||
compute_cellgamma();
|
||||
|
||||
else return 1;
|
||||
else
|
||||
return 1;
|
||||
|
||||
*answer = dvalue;
|
||||
return 0;
|
||||
|
||||
@ -41,7 +41,7 @@ class Thermo : protected Pointers {
|
||||
void header();
|
||||
void footer();
|
||||
void compute(int);
|
||||
int evaluate_keyword(const char *, double *);
|
||||
int evaluate_keyword(const std::string &, double *);
|
||||
|
||||
private:
|
||||
int nfield, nfield_initial;
|
||||
@ -103,6 +103,11 @@ class Thermo : protected Pointers {
|
||||
int add_fix(const char *);
|
||||
int add_variable(const char *);
|
||||
|
||||
void check_temp(const std::string &);
|
||||
void check_pe(const std::string &);
|
||||
void check_press_scalar(const std::string &);
|
||||
void check_press_vector(const std::string &);
|
||||
|
||||
typedef void (Thermo::*FnPtr)();
|
||||
void addfield(const char *, FnPtr, int);
|
||||
FnPtr *vfunc; // list of ptrs to functions
|
||||
|
||||
Reference in New Issue
Block a user