Unverified Commit b12f9d51 authored by Richard Berger's avatar Richard Berger
Browse files

Remove strtok in thermo.cpp

parent 079cc123

src/thermo.cpp

+90 −90
Original line number Diff line number Diff line
@@ -46,6 +46,7 @@ 
#include "math_const.h"

#include "utils.h"

#include "fmt/format.h"

#include "tokenizer.h"



using namespace LAMMPS_NS;

using namespace MathConst;
@@ -226,37 +227,36 @@ void Thermo::init() 
  // add '/n' every 3 values if lineflag = MULTILINE

  // add trailing '/n' to last value



  char *format_line = NULL;

  ValueTokenizer * format_line = nullptr;

  if (format_line_user) {

    int n = strlen(format_line_user) + 1;

    format_line = new char[n];

    strcpy(format_line,format_line_user);

    format_line = new ValueTokenizer(format_line_user);

  }



  char *ptr,*format_line_ptr;

  const char *ptr = nullptr;

  std::string format_line_user_def;

  for (i = 0; i < nfield; i++) {



    format[i][0] = '\0';

    if (lineflag == MULTILINE && i % 3 == 0) strcat(format[i],"\n");



    if (format_line) {

      if (i == 0) format_line_ptr = strtok(format_line," \0");

      else format_line_ptr = strtok(NULL," \0");

    if (format_line_user) {

      format_line_user_def = format_line->next_string();

    }



    if (format_column_user[i]) ptr = format_column_user[i];

    else if (vtype[i] == FLOAT) {

      if (format_float_user) ptr = format_float_user;

      else if (format_line_user) ptr = format_line_ptr;

      else if (format_line_user) ptr = format_line_user_def.c_str();

      else if (lineflag == ONELINE) ptr = format_float_one_def;

      else if (lineflag == MULTILINE) ptr = format_float_multi_def;

    } else if (vtype[i] == INT) {

      if (format_int_user) ptr = format_int_user;

      else if (format_line_user) ptr = format_line_ptr;

      else if (format_line_user) ptr = format_line_user_def.c_str();

      else if (lineflag == ONELINE) ptr = format_int_one_def;

      else if (lineflag == MULTILINE) ptr = format_int_multi_def;

    } else if (vtype[i] == BIGINT) {

      if (format_bigint_user) ptr = format_bigint_user;

      else if (format_line_user) ptr = format_line_ptr;

      else if (format_line_user) ptr = format_line_user_def.c_str();

      else if (lineflag == ONELINE) ptr = format_bigint_one_def;

      else if (lineflag == MULTILINE) ptr = format_bigint_multi_def;

    }
@@ -267,7 +267,7 @@ void Thermo::init() 
  }

  strcat(format[nfield-1],"\n");



  delete [] format_line;

  delete format_line;



  // find current ptr for each Compute ID
@@ -709,185 +709,186 @@ void Thermo::parse_fields(char *str) 


  // customize a new keyword by adding to if statement



  char *word = strtok(str," \0");

  while (word) {

  ValueTokenizer keywords(str);

  while (keywords.has_next()) {

    std::string word = keywords.next_string();



    if (strcmp(word,"step") == 0) {

    if (word == "step") {

      addfield("Step",&Thermo::compute_step,BIGINT);

    } else if (strcmp(word,"elapsed") == 0) {

    } else if (word == "elapsed") {

      addfield("Elapsed",&Thermo::compute_elapsed,BIGINT);

    } else if (strcmp(word,"elaplong") == 0) {

    } else if (word == "elaplong") {

      addfield("Elaplong",&Thermo::compute_elapsed_long,BIGINT);

    } else if (strcmp(word,"dt") == 0) {

    } else if (word == "dt") {

      addfield("Dt",&Thermo::compute_dt,FLOAT);

    } else if (strcmp(word,"time") == 0) {

    } else if (word == "time") {

      addfield("Time",&Thermo::compute_time,FLOAT);

    } else if (strcmp(word,"cpu") == 0) {

    } else if (word == "cpu") {

      addfield("CPU",&Thermo::compute_cpu,FLOAT);

    } else if (strcmp(word,"tpcpu") == 0) {

    } else if (word == "tpcpu") {

      addfield("T/CPU",&Thermo::compute_tpcpu,FLOAT);

    } else if (strcmp(word,"spcpu") == 0) {

    } else if (word == "spcpu") {

      addfield("S/CPU",&Thermo::compute_spcpu,FLOAT);

    } else if (strcmp(word,"cpuremain") == 0) {

    } else if (word == "cpuremain") {

      addfield("CPULeft",&Thermo::compute_cpuremain,FLOAT);

    } else if (strcmp(word,"part") == 0) {

    } else if (word == "part") {

      addfield("Part",&Thermo::compute_part,INT);

    } else if (strcmp(word,"timeremain") == 0) {

    } else if (word == "timeremain") {

      addfield("TimeoutLeft",&Thermo::compute_timeremain,FLOAT);



    } else if (strcmp(word,"atoms") == 0) {

    } else if (word == "atoms") {

      addfield("Atoms",&Thermo::compute_atoms,BIGINT);

    } else if (strcmp(word,"temp") == 0) {

    } else if (word == "temp") {

      addfield("Temp",&Thermo::compute_temp,FLOAT);

      index_temp = add_compute(id_temp,SCALAR);

    } else if (strcmp(word,"press") == 0) {

    } else if (word == "press") {

      addfield("Press",&Thermo::compute_press,FLOAT);

      index_press_scalar = add_compute(id_press,SCALAR);

    } else if (strcmp(word,"pe") == 0) {

    } else if (word == "pe") {

      addfield("PotEng",&Thermo::compute_pe,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"ke") == 0) {

    } else if (word == "ke") {

      addfield("KinEng",&Thermo::compute_ke,FLOAT);

      index_temp = add_compute(id_temp,SCALAR);

    } else if (strcmp(word,"etotal") == 0) {

    } else if (word == "etotal") {

      addfield("TotEng",&Thermo::compute_etotal,FLOAT);

      index_temp = add_compute(id_temp,SCALAR);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"enthalpy") == 0) {

    } else if (word == "enthalpy") {

      addfield("Enthalpy",&Thermo::compute_enthalpy,FLOAT);

      index_temp = add_compute(id_temp,SCALAR);

      index_press_scalar = add_compute(id_press,SCALAR);

      index_pe = add_compute(id_pe,SCALAR);



    } else if (strcmp(word,"evdwl") == 0) {

    } else if (word == "evdwl") {

      addfield("E_vdwl",&Thermo::compute_evdwl,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"ecoul") == 0) {

    } else if (word == "ecoul") {

      addfield("E_coul",&Thermo::compute_ecoul,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"epair") == 0) {

    } else if (word == "epair") {

      addfield("E_pair",&Thermo::compute_epair,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"ebond") == 0) {

    } else if (word == "ebond") {

      addfield("E_bond",&Thermo::compute_ebond,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"eangle") == 0) {

    } else if (word == "eangle") {

      addfield("E_angle",&Thermo::compute_eangle,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"edihed") == 0) {

    } else if (word == "edihed") {

      addfield("E_dihed",&Thermo::compute_edihed,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"eimp") == 0) {

    } else if (word == "eimp") {

      addfield("E_impro",&Thermo::compute_eimp,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"emol") == 0) {

    } else if (word == "emol") {

      addfield("E_mol",&Thermo::compute_emol,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"elong") == 0) {

    } else if (word == "elong") {

      addfield("E_long",&Thermo::compute_elong,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);

    } else if (strcmp(word,"etail") == 0) {

    } else if (word == "etail") {

      addfield("E_tail",&Thermo::compute_etail,FLOAT);

      index_pe = add_compute(id_pe,SCALAR);



    } else if (strcmp(word,"vol") == 0) {

    } else if (word == "vol") {

      addfield("Volume",&Thermo::compute_vol,FLOAT);

    } else if (strcmp(word,"density") == 0) {

    } else if (word == "density") {

      addfield("Density",&Thermo::compute_density,FLOAT);

    } else if (strcmp(word,"lx") == 0) {

    } else if (word == "lx") {

      addfield("Lx",&Thermo::compute_lx,FLOAT);

    } else if (strcmp(word,"ly") == 0) {

    } else if (word == "ly") {

      addfield("Ly",&Thermo::compute_ly,FLOAT);

    } else if (strcmp(word,"lz") == 0) {

    } else if (word == "lz") {

      addfield("Lz",&Thermo::compute_lz,FLOAT);



    } else if (strcmp(word,"xlo") == 0) {

    } else if (word == "xlo") {

      addfield("Xlo",&Thermo::compute_xlo,FLOAT);

    } else if (strcmp(word,"xhi") == 0) {

    } else if (word == "xhi") {

      addfield("Xhi",&Thermo::compute_xhi,FLOAT);

    } else if (strcmp(word,"ylo") == 0) {

    } else if (word == "ylo") {

      addfield("Ylo",&Thermo::compute_ylo,FLOAT);

    } else if (strcmp(word,"yhi") == 0) {

    } else if (word == "yhi") {

      addfield("Yhi",&Thermo::compute_yhi,FLOAT);

    } else if (strcmp(word,"zlo") == 0) {

    } else if (word == "zlo") {

      addfield("Zlo",&Thermo::compute_zlo,FLOAT);

    } else if (strcmp(word,"zhi") == 0) {

    } else if (word == "zhi") {

      addfield("Zhi",&Thermo::compute_zhi,FLOAT);



    } else if (strcmp(word,"xy") == 0) {

    } else if (word == "xy") {

      addfield("Xy",&Thermo::compute_xy,FLOAT);

    } else if (strcmp(word,"xz") == 0) {

    } else if (word == "xz") {

      addfield("Xz",&Thermo::compute_xz,FLOAT);

    } else if (strcmp(word,"yz") == 0) {

    } else if (word == "yz") {

      addfield("Yz",&Thermo::compute_yz,FLOAT);



    } else if (strcmp(word,"xlat") == 0) {

    } else if (word == "xlat") {

      addfield("Xlat",&Thermo::compute_xlat,FLOAT);

    } else if (strcmp(word,"ylat") == 0) {

    } else if (word == "ylat") {

      addfield("Ylat",&Thermo::compute_ylat,FLOAT);

    } else if (strcmp(word,"zlat") == 0) {

    } else if (word == "zlat") {

      addfield("Zlat",&Thermo::compute_zlat,FLOAT);



    } else if (strcmp(word,"bonds") == 0) {

    } else if (word == "bonds") {

      addfield("Bonds",&Thermo::compute_bonds,BIGINT);

    } else if (strcmp(word,"angles") == 0) {

    } else if (word == "angles") {

      addfield("Angles",&Thermo::compute_angles,BIGINT);

    } else if (strcmp(word,"dihedrals") == 0) {

    } else if (word == "dihedrals") {

      addfield("Diheds",&Thermo::compute_dihedrals,BIGINT);

    } else if (strcmp(word,"impropers") == 0) {

    } else if (word == "impropers") {

      addfield("Impros",&Thermo::compute_impropers,BIGINT);



    } else if (strcmp(word,"pxx") == 0) {

    } else if (word == "pxx") {

      addfield("Pxx",&Thermo::compute_pxx,FLOAT);

      index_press_vector = add_compute(id_press,VECTOR);

    } else if (strcmp(word,"pyy") == 0) {

    } else if (word == "pyy") {

      addfield("Pyy",&Thermo::compute_pyy,FLOAT);

      index_press_vector = add_compute(id_press,VECTOR);

    } else if (strcmp(word,"pzz") == 0) {

    } else if (word == "pzz") {

      addfield("Pzz",&Thermo::compute_pzz,FLOAT);

      index_press_vector = add_compute(id_press,VECTOR);

    } else if (strcmp(word,"pxy") == 0) {

    } else if (word == "pxy") {

      addfield("Pxy",&Thermo::compute_pxy,FLOAT);

      index_press_vector = add_compute(id_press,VECTOR);

    } else if (strcmp(word,"pxz") == 0) {

    } else if (word == "pxz") {

      addfield("Pxz",&Thermo::compute_pxz,FLOAT);

      index_press_vector = add_compute(id_press,VECTOR);

    } else if (strcmp(word,"pyz") == 0) {

    } else if (word == "pyz") {

      addfield("Pyz",&Thermo::compute_pyz,FLOAT);

      index_press_vector = add_compute(id_press,VECTOR);



    } else if (strcmp(word,"fmax") == 0) {

    } else if (word == "fmax") {

      addfield("Fmax",&Thermo::compute_fmax,FLOAT);

    } else if (strcmp(word,"fnorm") == 0) {

    } else if (word == "fnorm") {

      addfield("Fnorm",&Thermo::compute_fnorm,FLOAT);



    } else if (strcmp(word,"nbuild") == 0) {

    } else if (word == "nbuild") {

      addfield("Nbuild",&Thermo::compute_nbuild,BIGINT);

    } else if (strcmp(word,"ndanger") == 0) {

    } else if (word == "ndanger") {

      addfield("Ndanger",&Thermo::compute_ndanger,BIGINT);



    } else if (strcmp(word,"cella") == 0) {

    } else if (word == "cella") {

      addfield("Cella",&Thermo::compute_cella,FLOAT);

    } else if (strcmp(word,"cellb") == 0) {

    } else if (word == "cellb") {

      addfield("Cellb",&Thermo::compute_cellb,FLOAT);

    } else if (strcmp(word,"cellc") == 0) {

    } else if (word == "cellc") {

      addfield("Cellc",&Thermo::compute_cellc,FLOAT);

    } else if (strcmp(word,"cellalpha") == 0) {

    } else if (word == "cellalpha") {

      addfield("CellAlpha",&Thermo::compute_cellalpha,FLOAT);

    } else if (strcmp(word,"cellbeta") == 0) {

    } else if (word == "cellbeta") {

      addfield("CellBeta",&Thermo::compute_cellbeta,FLOAT);

    } else if (strcmp(word,"cellgamma") == 0) {

    } else if (word == "cellgamma") {

      addfield("CellGamma",&Thermo::compute_cellgamma,FLOAT);



    // compute value = c_ID, fix value = f_ID, variable value = v_ID

    // count trailing [] and store int arguments



    } else if ((strncmp(word,"c_",2) == 0) || (strncmp(word,"f_",2) == 0) ||

               (strncmp(word,"v_",2) == 0)) {

    } else if ((word.substr(0, 2) == "c_") || (word.substr(0, 2) == "f_") ||

               (word.substr(0, 2) == "v_")) {



      int n = strlen(word);

      int n =  word.length() - 1;

      char *id = new char[n];

      strcpy(id,&word[2]);

      strcpy(id, &word.c_str()[2]);



      // parse zero or one or two trailing brackets from ID

      // argindex1,argindex2 = int inside each bracket pair, 0 if no bracket
@@ -934,7 +935,7 @@ void Thermo::parse_fields(char *str) 
          field2index[nfield] = add_compute(id, VECTOR);

        else

          field2index[nfield] = add_compute(id, ARRAY);

        addfield(word,&Thermo::compute_compute,FLOAT);

        addfield(word.c_str(), &Thermo::compute_compute, FLOAT);



      } else if (word[0] == 'f') {

        n = modify->find_fix(id);
@@ -959,7 +960,7 @@ void Thermo::parse_fields(char *str) 
        }



        field2index[nfield] = add_fix(id);

        addfield(word,&Thermo::compute_fix,FLOAT);

        addfield(word.c_str(), &Thermo::compute_fix, FLOAT);



      } else if (word[0] == 'v') {

        n = input->variable->find(id);
@@ -975,14 +976,13 @@ void Thermo::parse_fields(char *str) 
          error->all(FLERR,"Thermo custom variable cannot have two indices");



        field2index[nfield] = add_variable(id);

        addfield(word,&Thermo::compute_variable,FLOAT);

        addfield(word.c_str(), &Thermo::compute_variable, FLOAT);

      }



      delete [] id;



    } else error->all(FLERR,"Unknown keyword in thermo_style custom command");



    word = strtok(NULL," \0");

  }

}

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