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continue adding ArgInfo support

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This commit is contained in:
Axel Kohlmeyer
2021-02-03 10:52:16 -05:00
parent c2c8c5e493
commit f745d5d7be
3 changed files with 61 additions and 86 deletions
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17
src/fix_halt.cpp
View File

@ -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;

75
src/fix_store_state.cpp
View File

@ -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]);
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
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");
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);
}
}

51
src/fix_vector.cpp
View File

@ -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] != ']')
if ((argi.get_type() == ArgInfo::UNKNOWN)
|| (argi.get_type() == ArgInfo::NONE)
|| (argi.get_dim() > 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;
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 {