From f745d5d7be75cb316dde1c75daded20c7fe14578 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Feb 2021 10:52:16 -0500 Subject: [PATCH] continue adding ArgInfo support --- src/fix_halt.cpp | 17 ++++++--- src/fix_store_state.cpp | 77 +++++++++++++++-------------------------- src/fix_vector.cpp | 53 +++++++++++----------------- 3 files changed, 61 insertions(+), 86 deletions(-) diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 76941dc176..a27c830be1 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -13,6 +13,7 @@ #include "fix_halt.h" +#include "arg_info.h" #include "atom.h" #include "comm.h" #include "error.h" @@ -56,16 +57,22 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : strcpy(dlimit_path,"."); } else if (strcmp(arg[iarg],"bondmax") == 0) { attribute = BONDMAX; - } else if (strncmp(arg[iarg],"v_",2) == 0) { + } else { + ArgInfo argi(arg[iarg],ArgInfo::VARIABLE); + + if ((argi.get_type() == ArgInfo::UNKNOWN) + || (argi.get_type() == ArgInfo::NONE) + || (argi.get_dim() != 0)) + error->all(FLERR,"Invalid fix halt attribute"); + attribute = VARIABLE; - int n = strlen(arg[iarg]); - idvar = new char[n]; - strcpy(idvar,&arg[iarg][2]); + idvar = argi.copy_name(); ivar = input->variable->find(idvar); + if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name"); if (input->variable->equalstyle(ivar) == 0) error->all(FLERR,"Fix halt variable is not equal-style variable"); - } else error->all(FLERR,"Invalid fix halt attribute"); + } ++iarg; if (strcmp(arg[iarg],"<") == 0) operation = LT; diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index 216e56eefe..639012a735 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -13,6 +13,7 @@ #include "fix_store_state.h" +#include "arg_info.h" #include "atom.h" #include "compute.h" #include "domain.h" @@ -30,9 +31,6 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{KEYWORD,COMPUTE,FIX,VARIABLE,DNAME,INAME}; - - /* ---------------------------------------------------------------------- */ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : @@ -62,7 +60,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : int iarg = 4; while (iarg < narg) { - which[nvalues] = KEYWORD; + which[nvalues] = ArgInfo::KEYWORD; ids[nvalues] = nullptr; if (strcmp(arg[iarg],"id") == 0) { @@ -222,38 +220,19 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : "Fix store/state for atom property that isn't allocated"); pack_choice[nvalues++] = &FixStoreState::pack_tqz; - } else if (strncmp(arg[iarg],"c_",2) == 0 || - strncmp(arg[iarg],"d_",2) == 0 || - strncmp(arg[iarg],"f_",2) == 0 || - strncmp(arg[iarg],"i_",2) == 0 || - strncmp(arg[iarg],"v_",2) == 0) { - cfv_any = 1; - if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE; - else if (arg[iarg][0] == 'd') which[nvalues] = DNAME; - else if (arg[iarg][0] == 'f') which[nvalues] = FIX; - else if (arg[iarg][0] == 'i') which[nvalues] = INAME; - else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE; + } else { + ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE + |ArgInfo::DNAME|ArgInfo::INAME); - int n = strlen(arg[iarg]); - char *suffix = new char[n]; - strcpy(suffix,&arg[iarg][2]); + if (argi.get_type() == ArgInfo::NONE) break; + if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) + error->all(FLERR,"Illegal fix store/state command"); - char *ptr = strchr(suffix,'['); - if (ptr) { - if (suffix[strlen(suffix)-1] != ']') - error->all(FLERR,"Illegal fix store/state command"); - argindex[nvalues] = atoi(ptr+1); - *ptr = '\0'; - } else argindex[nvalues] = 0; - - n = strlen(suffix) + 1; - ids[nvalues] = new char[n]; - strcpy(ids[nvalues],suffix); + which[nvalues] = argi.get_type(); + argindex[nvalues] = argi.get_index1(); + ids[nvalues] = argi.copy_name(); nvalues++; - delete [] suffix; - - } else break; - + } iarg++; } @@ -274,7 +253,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : // error check for (int i = 0; i < nvalues; i++) { - if (which[i] == COMPUTE) { + if (which[i] == ArgInfo::COMPUTE) { int icompute = modify->find_compute(ids[i]); if (icompute < 0) error->all(FLERR,"Compute ID for fix store/state does not exist"); @@ -294,21 +273,21 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Fix store/state compute array is accessed out-of-range"); - } else if (which[i] == INAME) { + } else if (which[i] == ArgInfo::INAME) { int icustom,iflag; icustom = atom->find_custom(ids[i],iflag); if ((icustom < 0) || (iflag != 0)) error->all(FLERR, "Custom integer vector for fix store/state does not exist"); - } else if (which[i] == DNAME) { + } else if (which[i] == ArgInfo::DNAME) { int icustom,iflag; icustom = atom->find_custom(ids[i],iflag); if ((icustom < 0) || (iflag != 1)) error->all(FLERR, "Custom floating point vector for fix store/state does not exist"); - } else if (which[i] == FIX) { + } else if (which[i] == ArgInfo::FIX) { int ifix = modify->find_fix(ids[i]); if (ifix < 0) error->all(FLERR, @@ -329,7 +308,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Fix for fix store/state not computed at compatible time"); - } else if (which[i] == VARIABLE) { + } else if (which[i] == ArgInfo::VARIABLE) { int ivariable = input->variable->find(ids[i]); if (ivariable < 0) error->all(FLERR,"Variable name for fix store/state does not exist"); @@ -406,13 +385,13 @@ void FixStoreState::init() if (!firstflag && nevery == 0) return; for (int m = 0; m < nvalues; m++) { - if (which[m] == COMPUTE) { + if (which[m] == ArgInfo::COMPUTE) { int icompute = modify->find_compute(ids[m]); if (icompute < 0) error->all(FLERR,"Compute ID for fix store/state does not exist"); value2index[m] = icompute; - } else if (which[m] == INAME) { + } else if (which[m] == ArgInfo::INAME) { int icustom,iflag; icustom = atom->find_custom(ids[m],iflag); if ((icustom < 0) || (iflag != 0)) @@ -420,7 +399,7 @@ void FixStoreState::init() "Custom integer vector for fix store/state does not exist"); value2index[m] = icustom; - } else if (which[m] == DNAME) { + } else if (which[m] == ArgInfo::DNAME) { int icustom,iflag; icustom = atom->find_custom(ids[m],iflag); if ((icustom < 0) || (iflag != 1)) @@ -428,13 +407,13 @@ void FixStoreState::init() "Custom floating point vector for fix store/state does not exist"); value2index[m] = icustom; - } else if (which[m] == FIX) { + } else if (which[m] == ArgInfo::FIX) { int ifix = modify->find_fix(ids[m]); if (ifix < 0) error->all(FLERR,"Fix ID for fix store/state does not exist"); value2index[m] = ifix; - } else if (which[m] == VARIABLE) { + } else if (which[m] == ArgInfo::VARIABLE) { int ivariable = input->variable->find(ids[m]); if (ivariable < 0) error->all(FLERR,"Variable name for fix store/state does not exist"); @@ -481,7 +460,7 @@ void FixStoreState::end_of_step() else vbuf = nullptr; for (int m = 0; m < nvalues; m++) { - if (which[m] == KEYWORD && kflag) (this->*pack_choice[m])(m); + if (which[m] == ArgInfo::KEYWORD && kflag) (this->*pack_choice[m])(m); else if (cfv_flag) { n = value2index[m]; @@ -492,7 +471,7 @@ void FixStoreState::end_of_step() // invoke compute if not previously invoked - if (which[m] == COMPUTE) { + if (which[m] == ArgInfo::COMPUTE) { Compute *compute = modify->compute[n]; if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { compute->compute_peratom(); @@ -512,7 +491,7 @@ void FixStoreState::end_of_step() // access fix fields, guaranteed to be ready - } else if (which[m] == FIX) { + } else if (which[m] == ArgInfo::FIX) { if (j == 0) { double *fix_vector = modify->fix[n]->vector_atom; for (i = 0; i < nlocal; i++) @@ -526,19 +505,19 @@ void FixStoreState::end_of_step() // access custom atom property fields - } else if (which[m] == INAME) { + } else if (which[m] == ArgInfo::INAME) { int *ivector = atom->ivector[n]; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) values[i][m] = ivector[i]; - } else if (which[m] == DNAME) { + } else if (which[m] == ArgInfo::DNAME) { double *dvector = atom->dvector[n]; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) values[i][m] = dvector[i]; // evaluate atom-style variable - } else if (which[m] == VARIABLE) { + } else if (which[m] == ArgInfo::VARIABLE) { input->variable->compute_atom(n,igroup,&values[0][m],nvalues,0); } } diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index dcedd4c3be..afd3778841 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -13,6 +13,7 @@ #include "fix_vector.h" +#include "arg_info.h" #include "compute.h" #include "error.h" #include "input.h" @@ -26,7 +27,6 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{COMPUTE,FIX,VARIABLE}; enum{ONE,RUNNING,WINDOW}; enum{SCALAR,VECTOR}; @@ -50,27 +50,16 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : nvalues = 0; for (int iarg = 4; iarg < narg; iarg++) { - if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE; - else if (arg[iarg][0] == 'f') which[nvalues] = FIX; - else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE; - else error->all(FLERR,"Illegal fix vector command"); + ArgInfo argi(arg[iarg]); - int n = strlen(arg[iarg]); - char *suffix = new char[n]; - strcpy(suffix,&arg[iarg][2]); + which[nvalues] = argi.get_type(); + argindex[nvalues] = argi.get_index1(); + ids[nvalues] = argi.copy_name(); - char *ptr = strchr(suffix,'['); - if (ptr) { - if (suffix[strlen(suffix)-1] != ']') - error->all(FLERR,"Illegal fix vector command"); - argindex[nvalues] = atoi(ptr+1); - *ptr = '\0'; - } else argindex[nvalues] = 0; - - n = strlen(suffix) + 1; - ids[nvalues] = new char[n]; - strcpy(ids[nvalues],suffix); - delete [] suffix; + if ((argi.get_type() == ArgInfo::UNKNOWN) + || (argi.get_type() == ArgInfo::NONE) + || (argi.get_dim() > 1)) + error->all(FLERR,"Illegal fix vector command"); nvalues++; } @@ -79,7 +68,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : // for fix inputs, check that fix frequency is acceptable for (int i = 0; i < nvalues; i++) { - if (which[i] == COMPUTE) { + if (which[i] == ArgInfo::COMPUTE) { int icompute = modify->find_compute(ids[i]); if (icompute < 0) error->all(FLERR,"Compute ID for fix vector does not exist"); @@ -91,7 +80,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Fix vector compute vector is accessed out-of-range"); - } else if (which[i] == FIX) { + } else if (which[i] == ArgInfo::FIX) { int ifix = modify->find_fix(ids[i]); if (ifix < 0) error->all(FLERR,"Fix ID for fix vector does not exist"); @@ -105,7 +94,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Fix for fix vector not computed at compatible time"); - } else if (which[i] == VARIABLE) { + } else if (which[i] == ArgInfo::VARIABLE) { int ivariable = input->variable->find(ids[i]); if (ivariable < 0) error->all(FLERR,"Variable name for fix vector does not exist"); @@ -121,16 +110,16 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) : int value,finalvalue; for (int i = 0; i < nvalues; i++) { - if (which[i] == COMPUTE) { + if (which[i] == ArgInfo::COMPUTE) { Compute *compute = modify->compute[modify->find_compute(ids[i])]; if (argindex[0] == 0) value = compute->extscalar; else if (compute->extvector >= 0) value = compute->extvector; else value = compute->extlist[argindex[0]-1]; - } else if (which[i] == FIX) { + } else if (which[i] == ArgInfo::FIX) { Fix *fix = modify->fix[modify->find_fix(ids[i])]; if (argindex[i] == 0) value = fix->extvector; else value = fix->extarray; - } else if (which[i] == VARIABLE) value = 0; + } else if (which[i] == ArgInfo::VARIABLE) value = 0; if (i == 0) finalvalue = value; else if (value != finalvalue) error->all(FLERR,"Fix vector cannot set output array " @@ -201,19 +190,19 @@ void FixVector::init() // set current indices for all computes,fixes,variables for (int i = 0; i < nvalues; i++) { - if (which[i] == COMPUTE) { + if (which[i] == ArgInfo::COMPUTE) { int icompute = modify->find_compute(ids[i]); if (icompute < 0) error->all(FLERR,"Compute ID for fix vector does not exist"); value2index[i] = icompute; - } else if (which[i] == FIX) { + } else if (which[i] == ArgInfo::FIX) { int ifix = modify->find_fix(ids[i]); if (ifix < 0) error->all(FLERR,"Fix ID for fix vector does not exist"); value2index[i] = ifix; - } else if (which[i] == VARIABLE) { + } else if (which[i] == ArgInfo::VARIABLE) { int ivariable = input->variable->find(ids[i]); if (ivariable < 0) error->all(FLERR,"Variable name for fix vector does not exist"); @@ -265,7 +254,7 @@ void FixVector::end_of_step() // invoke compute if not previously invoked - if (which[i] == COMPUTE) { + if (which[i] == ArgInfo::COMPUTE) { Compute *compute = modify->compute[m]; if (argindex[i] == 0) { @@ -284,7 +273,7 @@ void FixVector::end_of_step() // access fix fields, guaranteed to be ready - } else if (which[i] == FIX) { + } else if (which[i] == ArgInfo::FIX) { if (argindex[i] == 0) result[i] = modify->fix[m]->compute_scalar(); else @@ -292,7 +281,7 @@ void FixVector::end_of_step() // evaluate equal-style or vector-style variable - } else if (which[i] == VARIABLE) { + } else if (which[i] == ArgInfo::VARIABLE) { if (argindex[i] == 0) result[i] = input->variable->compute_equal(m); else {