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more files with ArgInfo support added

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This commit is contained in:
Axel Kohlmeyer
2021-02-03 16:19:05 -05:00
parent f745d5d7be
commit 2f7d6672df
6 changed files with 182 additions and 255 deletions
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100
src/fix_ave_histo.cpp
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@ -13,6 +13,7 @@
#include "fix_ave_histo.h"
#include "arg_info.h"
#include "atom.h"
#include "compute.h"
#include "error.h"
@ -28,7 +29,6 @@
using namespace LAMMPS_NS;
using namespace FixConst;
enum{X,V,F,COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING};
enum{SCALAR,VECTOR,WINDOW};
enum{DEFAULT,GLOBAL,PERATOM,LOCAL};
@ -113,67 +113,56 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvalues; i++) {
if (strcmp(arg[i],"x") == 0) {
which[i] = X;
which[i] = ArgInfo::X;
argindex[i] = 0;
ids[i] = nullptr;
} else if (strcmp(arg[i],"y") == 0) {
which[i] = X;
which[i] = ArgInfo::X;
argindex[i] = 1;
ids[i] = nullptr;
} else if (strcmp(arg[i],"z") == 0) {
which[i] = X;
which[i] = ArgInfo::X;
argindex[i] = 2;
ids[i] = nullptr;
} else if (strcmp(arg[i],"vx") == 0) {
which[i] = V;
which[i] = ArgInfo::V;
argindex[i] = 0;
ids[i] = nullptr;
} else if (strcmp(arg[i],"vy") == 0) {
which[i] = V;
which[i] = ArgInfo::V;
argindex[i] = 1;
ids[i] = nullptr;
} else if (strcmp(arg[i],"vz") == 0) {
which[i] = V;
which[i] = ArgInfo::V;
argindex[i] = 2;
ids[i] = nullptr;
} else if (strcmp(arg[i],"fx") == 0) {
which[i] = F;
which[i] = ArgInfo::F;
argindex[i] = 0;
ids[i] = nullptr;
} else if (strcmp(arg[i],"fy") == 0) {
which[i] = F;
which[i] = ArgInfo::F;
argindex[i] = 1;
ids[i] = nullptr;
} else if (strcmp(arg[i],"fz") == 0) {
which[i] = F;
which[i] = ArgInfo::F;
argindex[i] = 2;
ids[i] = nullptr;
} else if ((strncmp(arg[i],"c_",2) == 0) ||
(strncmp(arg[i],"f_",2) == 0) ||
(strncmp(arg[i],"v_",2) == 0)) {
if (arg[i][0] == 'c') which[i] = COMPUTE;
else if (arg[i][0] == 'f') which[i] = FIX;
else if (arg[i][0] == 'v') which[i] = VARIABLE;
} else {
ArgInfo argi(arg[iarg]);
int n = strlen(arg[i]);
char *suffix = new char[n];
strcpy(suffix,&arg[i][2]);
if (argi.get_type() == ArgInfo::NONE) break;
if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
error->all(FLERR,"Invalid fix ave/histo command");
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all(FLERR,"Illegal fix ave/histo command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
which[nvalues] = argi.get_type();
argindex[nvalues] = argi.get_index1();
ids[nvalues] = argi.copy_name();
n = strlen(suffix) + 1;
ids[i] = new char[n];
strcpy(ids[i],suffix);
delete [] suffix;
nvalues++;
}
}
@ -201,10 +190,11 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvalues; i++) {
kindglobal = kindperatom = kindlocal = 0;
if (which[i] == X || which[i] == V || which[i] == F) {
if ((which[i] == ArgInfo::X) || (which[i] == ArgInfo::V)
|| (which[i] == ArgInfo::F)) {
kindperatom = 1;
} else if (which[i] == COMPUTE) {
} else if (which[i] == ArgInfo::COMPUTE) {
int c_id = modify->find_compute(ids[i]);
if (c_id < 0) error->all(FLERR,"Fix ave/histo input is invalid compute");
Compute *compute = modify->compute[c_id];
@ -214,7 +204,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
if (compute->peratom_flag) kindperatom = 1;
if (compute->local_flag) kindlocal = 1;
} else if (which[i] == FIX) {
} else if (which[i] == ArgInfo::FIX) {
int f_id = modify->find_fix(ids[i]);
if (f_id < 0) error->all(FLERR,"Fix ave/histo input is invalid fix");
Fix *fix = modify->fix[f_id];
@ -224,7 +214,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
if (fix->peratom_flag) kindperatom = 1;
if (fix->local_flag) kindlocal = 1;
} else if (which[i] == VARIABLE) {
} else if (which[i] == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Fix ave/histo input is invalid variable");
@ -262,7 +252,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix ave/histo cannot input local values in scalar mode");
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE && kind == GLOBAL && mode == SCALAR) {
if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@ -276,7 +266,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/histo compute vector is accessed out-of-range");
} else if (which[i] == COMPUTE && kind == GLOBAL && mode == VECTOR) {
} else if (which[i] == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@ -291,7 +281,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/histo compute array is accessed out-of-range");
} else if (which[i] == COMPUTE && kind == PERATOM) {
} else if (which[i] == ArgInfo::COMPUTE && kind == PERATOM) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@ -310,7 +300,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/histo compute array is accessed out-of-range");
} else if (which[i] == COMPUTE && kind == LOCAL) {
} else if (which[i] == ArgInfo::COMPUTE && kind == LOCAL) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist");
@ -329,7 +319,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/histo compute array is accessed out-of-range");
} else if (which[i] == FIX && kind == GLOBAL && mode == SCALAR) {
} else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@ -345,7 +335,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix for fix ave/histo not computed at compatible time");
} else if (which[i] == FIX && kind == GLOBAL && mode == VECTOR) {
} else if (which[i] == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@ -360,7 +350,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix for fix ave/histo not computed at compatible time");
} else if (which[i] == FIX && kind == PERATOM) {
} else if (which[i] == ArgInfo::FIX && kind == PERATOM) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@ -381,7 +371,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix for fix ave/histo not computed at compatible time");
} else if (which[i] == FIX && kind == LOCAL) {
} else if (which[i] == ArgInfo::FIX && kind == LOCAL) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/histo does not exist");
@ -401,7 +391,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix for fix ave/histo not computed at compatible time");
} else if (which[i] == VARIABLE && kind == GLOBAL && mode == SCALAR) {
} else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL && mode == SCALAR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/histo does not exist");
@ -410,7 +400,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Fix ave/histo variable is not vector-style variable");
} else if (which[i] == VARIABLE && kind == GLOBAL && mode == VECTOR) {
} else if (which[i] == ArgInfo::VARIABLE && kind == GLOBAL && mode == VECTOR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/histo does not exist");
@ -419,7 +409,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i])
error->all(FLERR,"Fix ave/histo variable cannot be indexed");
} else if (which[i] == VARIABLE && kind == PERATOM) {
} else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/histo does not exist");
@ -546,19 +536,19 @@ void FixAveHisto::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 ave/histo 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 ave/histo 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 ave/histo does not exist");
@ -619,16 +609,16 @@ void FixAveHisto::end_of_step()
// atom attributes
if (which[i] == X)
if (which[i] == ArgInfo::X)
bin_atoms(&atom->x[0][j],3);
else if (which[i] == V)
else if (which[i] == ArgInfo::V)
bin_atoms(&atom->v[0][j],3);
else if (which[i] == F)
else if (which[i] == ArgInfo::F)
bin_atoms(&atom->f[0][j],3);
// invoke compute if not previously invoked
if (which[i] == COMPUTE) {
if (which[i] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[m];
if (kind == GLOBAL && mode == SCALAR) {
@ -686,7 +676,7 @@ void FixAveHisto::end_of_step()
// access fix fields, guaranteed to be ready
} else if (which[i] == FIX) {
} else if (which[i] == ArgInfo::FIX) {
Fix *fix = modify->fix[m];
@ -717,7 +707,7 @@ void FixAveHisto::end_of_step()
// evaluate equal-style or vector-style or atom-style variable
} else if (which[i] == VARIABLE) {
} else if (which[i] == ArgInfo::VARIABLE) {
if (kind == GLOBAL && mode == SCALAR) {
if (j == 0) bin_one(input->variable->compute_equal(m));
else {
@ -732,7 +722,7 @@ void FixAveHisto::end_of_step()
int nvec = input->variable->compute_vector(m,&varvec);
bin_vector(nvec,varvec,1);
} else if (which[i] == VARIABLE && kind == PERATOM) {
} else if (which[i] == ArgInfo::VARIABLE && kind == PERATOM) {
if (atom->nmax > maxatom) {
memory->destroy(vector);
maxatom = atom->nmax;