catch up on previous clang-tidy refactor for files that were skipped before
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@ -822,7 +822,7 @@ void FixQMMM::post_force(int vflag)
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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/* local memory usage. approximately. */
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/* local memory usage. approximately. */
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double FixQMMM::memory_usage(void)
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double FixQMMM::memory_usage()
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{
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{
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double bytes;
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double bytes;
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@ -66,28 +66,28 @@ static const char cite_fix_acks2_reax[] =
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FixACKS2ReaxFF::FixACKS2ReaxFF(LAMMPS *lmp, int narg, char **arg) :
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FixACKS2ReaxFF::FixACKS2ReaxFF(LAMMPS *lmp, int narg, char **arg) :
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FixQEqReaxFF(lmp, narg, arg)
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FixQEqReaxFF(lmp, narg, arg)
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{
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{
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bcut = NULL;
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bcut = nullptr;
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X_diag = NULL;
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X_diag = nullptr;
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Xdia_inv = NULL;
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Xdia_inv = nullptr;
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// BiCGStab
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// BiCGStab
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g = NULL;
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g = nullptr;
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q_hat = NULL;
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q_hat = nullptr;
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r_hat = NULL;
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r_hat = nullptr;
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y = NULL;
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y = nullptr;
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z = NULL;
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z = nullptr;
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// X matrix
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// X matrix
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X.firstnbr = NULL;
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X.firstnbr = nullptr;
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X.numnbrs = NULL;
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X.numnbrs = nullptr;
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X.jlist = NULL;
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X.jlist = nullptr;
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X.val = NULL;
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X.val = nullptr;
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// Update comm sizes for this fix
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// Update comm sizes for this fix
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comm_forward = comm_reverse = 2;
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comm_forward = comm_reverse = 2;
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s_hist_X = s_hist_last = NULL;
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s_hist_X = s_hist_last = nullptr;
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last_rows_rank = 0;
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last_rows_rank = 0;
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last_rows_flag = (comm->me == last_rows_rank);
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last_rows_flag = (comm->me == last_rows_rank);
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@ -149,8 +149,8 @@ void FixACKS2ReaxFF::pertype_parameters(char *arg)
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bcut_acks2 = (double *) pair->extract("bcut_acks2",tmp);
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bcut_acks2 = (double *) pair->extract("bcut_acks2",tmp);
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double* bond_softness_ptr = (double *) pair->extract("bond_softness",tmp);
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double* bond_softness_ptr = (double *) pair->extract("bond_softness",tmp);
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if (chi == NULL || eta == NULL || gamma == NULL ||
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if (chi == nullptr || eta == nullptr || gamma == nullptr ||
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bcut_acks2 == NULL || bond_softness_ptr == NULL)
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bcut_acks2 == nullptr || bond_softness_ptr == nullptr)
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error->all(FLERR,
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error->all(FLERR,
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"Fix acks2/reaxff could not extract params from pair reaxff");
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"Fix acks2/reaxff could not extract params from pair reaxff");
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bond_softness = *bond_softness_ptr;
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bond_softness = *bond_softness_ptr;
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@ -303,7 +303,7 @@ void FixACKS2ReaxFF::init_bondcut()
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int ntypes;
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int ntypes;
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ntypes = atom->ntypes;
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ntypes = atom->ntypes;
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if (bcut == NULL)
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if (bcut == nullptr)
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memory->create(bcut,ntypes+1,ntypes+1,"acks2:bondcut");
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memory->create(bcut,ntypes+1,ntypes+1,"acks2:bondcut");
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for (i = 1; i <= ntypes; ++i)
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for (i = 1; i <= ntypes; ++i)
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@ -856,7 +856,7 @@ void FixACKS2ReaxFF::more_reverse_comm(double *vec)
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if (last_rows_flag)
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if (last_rows_flag)
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MPI_Reduce(MPI_IN_PLACE,&vec[2*NN],2,MPI_DOUBLE,MPI_SUM,last_rows_rank,world);
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MPI_Reduce(MPI_IN_PLACE,&vec[2*NN],2,MPI_DOUBLE,MPI_SUM,last_rows_rank,world);
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else
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else
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MPI_Reduce(&vec[2*NN],NULL,2,MPI_DOUBLE,MPI_SUM,last_rows_rank,world);
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MPI_Reduce(&vec[2*NN],nullptr,2,MPI_DOUBLE,MPI_SUM,last_rows_rank,world);
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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@ -21,7 +21,7 @@
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#endif
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#endif
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#include <windows.h>
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#include <windows.h>
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#else
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#else
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#include <signal.h>
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#include <csignal>
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#endif
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#endif
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#if defined(_OPENMP)
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#if defined(_OPENMP)
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@ -153,14 +153,14 @@ static int save_history(std::string range, std::string file)
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std::size_t found = range.find_first_of("-");
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std::size_t found = range.find_first_of("-");
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if (found == std::string::npos) { // only a single number
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if (found == std::string::npos) { // only a single number
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int num = strtol(range.c_str(), NULL, 10);
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int num = strtol(range.c_str(), nullptr, 10);
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if ((num >= from) && (num <= to)) {
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if ((num >= from) && (num <= to)) {
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from = to = num;
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from = to = num;
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} else
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} else
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return 1;
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return 1;
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} else { // range of numbers
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} else { // range of numbers
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if (found > 0) { // get number before '-'
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if (found > 0) { // get number before '-'
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int num = strtol(range.substr(0, found).c_str(), NULL, 10);
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int num = strtol(range.substr(0, found).c_str(), nullptr, 10);
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if ((num >= from) && (num <= to)) {
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if ((num >= from) && (num <= to)) {
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from = num;
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from = num;
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} else
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} else
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@ -168,7 +168,7 @@ static int save_history(std::string range, std::string file)
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}
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}
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if (range.size() > found + 1) { // get number after '-'
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if (range.size() > found + 1) { // get number after '-'
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int num = strtol(range.substr(found + 1).c_str(), NULL, 10);
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int num = strtol(range.substr(found + 1).c_str(), nullptr, 10);
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if ((num >= from) && (num <= to)) {
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if ((num >= from) && (num <= to)) {
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to = num;
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to = num;
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} else
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} else
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@ -340,13 +340,13 @@ static char *variable_expand_generator(const char *text, int state)
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static char *plugin_generator(const char *text, int state)
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static char *plugin_generator(const char *text, int state)
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{
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{
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const char *subcmd[] = {"load", "unload", "list", "clear", NULL};
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const char *subcmd[] = {"load", "unload", "list", "clear", nullptr};
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const char *sub;
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const char *sub;
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static std::size_t idx=0, len;
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static std::size_t idx=0, len;
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if (!state) idx = 0;
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if (!state) idx = 0;
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len = strlen(text);
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len = strlen(text);
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while ((sub = subcmd[idx]) != NULL) {
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while ((sub = subcmd[idx]) != nullptr) {
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++idx;
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++idx;
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if (strncmp(text,sub,len) == 0)
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if (strncmp(text,sub,len) == 0)
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return dupstring(sub);
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return dupstring(sub);
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@ -356,12 +356,12 @@ static char *plugin_generator(const char *text, int state)
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static char *plugin_style_generator(const char *text, int state)
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static char *plugin_style_generator(const char *text, int state)
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{
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{
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const char *styles[] = {"pair", "fix", "command", NULL};
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const char *styles[] = {"pair", "fix", "command", nullptr};
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const char *s;
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const char *s;
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static std::size_t idx=0, len;
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static std::size_t idx=0, len;
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if (!state) idx = 0;
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if (!state) idx = 0;
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len = strlen(text);
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len = strlen(text);
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while ((s = styles[idx]) != NULL) {
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while ((s = styles[idx]) != nullptr) {
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++idx;
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++idx;
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if (strncmp(text,s,len) == 0)
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if (strncmp(text,s,len) == 0)
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return dupstring(s);
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return dupstring(s);
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