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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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97
src/fix_ave_time.cpp
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@ -17,6 +17,7 @@
#include "fix_ave_time.h"
#include "arg_info.h"
#include "compute.h"
#include "error.h"
#include "input.h"
@ -31,11 +32,9 @@
using namespace LAMMPS_NS;
using namespace FixConst;
enum{COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING,WINDOW};
enum{SCALAR,VECTOR};
/* ---------------------------------------------------------------------- */
FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
@ -97,26 +96,16 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
ids = new char*[nvalues];
for (int i = 0; i < nvalues; i++) {
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;
ArgInfo argi(arg[i]);
int n = strlen(arg[i]);
char *suffix = new char[n];
strcpy(suffix,&arg[i][2]);
if ((argi.get_type() == ArgInfo::NONE)
|| (argi.get_type() == ArgInfo::UNKNOWN)
|| (argi.get_dim() > 1))
error->all(FLERR,"Invalid fix ave/time command");
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all(FLERR,"Illegal fix ave/time command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
n = strlen(suffix) + 1;
ids[i] = new char[n];
strcpy(ids[i],suffix);
delete [] suffix;
which[i] = argi.get_type();
argindex[i] = argi.get_index1();
ids[i] = argi.copy_name();
}
// set off columns now that nvalues is finalized
@ -142,7 +131,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvalues; i++) {
varlen[i] = 0;
if (which[i] == COMPUTE && mode == SCALAR) {
if (which[i] == ArgInfo::COMPUTE && mode == SCALAR) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/time does not exist");
@ -157,7 +146,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] && modify->compute[icompute]->size_vector_variable)
varlen[i] = 1;
} else if (which[i] == COMPUTE && mode == VECTOR) {
} else if (which[i] == ArgInfo::COMPUTE && mode == VECTOR) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/time does not exist");
@ -173,7 +162,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] && modify->compute[icompute]->size_array_rows_variable)
varlen[i] = 1;
} else if (which[i] == FIX && mode == SCALAR) {
} else if (which[i] == ArgInfo::FIX && mode == SCALAR) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/time does not exist");
@ -189,7 +178,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix for fix ave/time not computed at compatible time");
} else if (which[i] == FIX && mode == VECTOR) {
} else if (which[i] == ArgInfo::FIX && mode == VECTOR) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/time does not exist");
@ -205,7 +194,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix for fix ave/time not computed at compatible time");
} else if (which[i] == VARIABLE && mode == SCALAR) {
} else if (which[i] == ArgInfo::VARIABLE && mode == SCALAR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/time does not exist");
@ -214,7 +203,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
error->all(FLERR,"Fix ave/time variable is not vector-style variable");
} else if (which[i] == VARIABLE && mode == VECTOR) {
} else if (which[i] == ArgInfo::VARIABLE && mode == VECTOR) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
error->all(FLERR,"Variable name for fix ave/time does not exist");
@ -254,7 +243,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (any_variable_length &&
(nrepeat > 1 || ave == RUNNING || ave == WINDOW)) {
for (int i = 0; i < nvalues; i++)
if (varlen[i] && which[i] == COMPUTE) {
if (varlen[i] && which[i] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[i]);
modify->compute[icompute]->lock_enable();
}
@ -323,17 +312,17 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (mode == SCALAR) {
if (nvalues == 1) {
scalar_flag = 1;
if (which[0] == COMPUTE) {
if (which[0] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[modify->find_compute(ids[0])];
if (argindex[0] == 0) extscalar = compute->extscalar;
else if (compute->extvector >= 0) extscalar = compute->extvector;
else extscalar = compute->extlist[argindex[0]-1];
} else if (which[0] == FIX) {
} else if (which[0] == ArgInfo::FIX) {
Fix *fix = modify->fix[modify->find_fix(ids[0])];
if (argindex[0] == 0) extscalar = fix->extscalar;
else if (fix->extvector >= 0) extscalar = fix->extvector;
else extscalar = fix->extlist[argindex[0]-1];
} else if (which[0] == VARIABLE) {
} else if (which[0] == ArgInfo::VARIABLE) {
extscalar = 0;
}
@ -343,17 +332,17 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
extvector = -1;
extlist = new int[nvalues];
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[i] == 0) extlist[i] = compute->extscalar;
else if (compute->extvector >= 0) extlist[i] = compute->extvector;
else extlist[i] = compute->extlist[argindex[i]-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) extlist[i] = fix->extscalar;
else if (fix->extvector >= 0) extlist[i] = fix->extvector;
else extlist[i] = fix->extlist[argindex[i]-1];
} else if (which[i] == VARIABLE) {
} else if (which[i] == ArgInfo::VARIABLE) {
extlist[i] = 0;
}
}
@ -364,7 +353,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
vector_flag = 1;
size_vector = nrows;
if (all_variable_length) size_vector_variable = 1;
if (which[0] == COMPUTE) {
if (which[0] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[modify->find_compute(ids[0])];
if (argindex[0] == 0) {
extvector = compute->extvector;
@ -373,7 +362,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nrows; i++) extlist[i] = compute->extlist[i];
}
} else extvector = compute->extarray;
} else if (which[0] == FIX) {
} else if (which[0] == ArgInfo::FIX) {
Fix *fix = modify->fix[modify->find_fix(ids[0])];
if (argindex[0] == 0) {
extvector = fix->extvector;
@ -382,7 +371,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nrows; i++) extlist[i] = fix->extlist[i];
}
} else extvector = fix->extarray;
} else if (which[0] == VARIABLE) {
} else if (which[0] == ArgInfo::VARIABLE) {
extlist = new int[nrows];
for (int i = 0; i < nrows; i++) extlist[i] = 0;
}
@ -394,15 +383,15 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (all_variable_length) size_array_rows_variable = 1;
int value;
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[i] == 0) value = compute->extvector;
else value = compute->extarray;
} 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) {
} else if (which[i] == ArgInfo::VARIABLE) {
value = 0;
}
if (value == -1)
@ -495,17 +484,17 @@ void FixAveTime::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/time 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/time 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/time does not exist");
@ -580,7 +569,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
// invoke compute if not previously invoked
// insure no out-of-range access to variable-length compute vector
if (which[i] == COMPUTE) {
if (which[i] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[m];
if (argindex[i] == 0) {
@ -600,7 +589,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
// access fix fields, guaranteed to be ready
} else if (which[i] == FIX) {
} else if (which[i] == ArgInfo::FIX) {
if (argindex[i] == 0)
scalar = modify->fix[m]->compute_scalar();
else
@ -609,7 +598,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
// evaluate equal-style or vector-style variable
// insure no out-of-range access to vector-style variable
} else if (which[i] == VARIABLE) {
} else if (which[i] == ArgInfo::VARIABLE) {
if (argindex[i] == 0)
scalar = input->variable->compute_equal(m);
else {
@ -737,7 +726,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
bigint ntimestep = update->ntimestep;
int lockforever_flag = 0;
for (i = 0; i < nvalues; i++) {
if (!varlen[i] || which[i] != COMPUTE) continue;
if (!varlen[i] || which[i] != ArgInfo::COMPUTE) continue;
if (nrepeat > 1 && ave == ONE) {
Compute *compute = modify->compute[value2index[i]];
compute->lock(this,ntimestep,ntimestep+static_cast<bigint>(nrepeat-1)*nevery);
@ -764,7 +753,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
// invoke compute if not previously invoked
if (which[j] == COMPUTE) {
if (which[j] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[m];
if (argindex[j] == 0) {
@ -789,7 +778,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
// access fix fields, guaranteed to be ready
} else if (which[j] == FIX) {
} else if (which[j] == ArgInfo::FIX) {
Fix *fix = modify->fix[m];
if (argindex[j] == 0)
for (i = 0; i < nrows; i++)
@ -804,7 +793,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
// insure nvec = nrows, else error
// could be different on this timestep than when column_length(1) set nrows
} else if (which[j] == VARIABLE) {
} else if (which[j] == ArgInfo::VARIABLE) {
double *varvec;
int nvec = input->variable->compute_vector(m,&varvec);
if (nvec != nrows)
@ -926,16 +915,16 @@ int FixAveTime::column_length(int dynamic)
length = 0;
for (int i = 0; i < nvalues; i++) {
if (varlen[i]) continue;
if (which[i] == COMPUTE) {
if (which[i] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (argindex[i] == 0)
lengthone = modify->compute[icompute]->size_vector;
else lengthone = modify->compute[icompute]->size_array_rows;
} else if (which[i] == FIX) {
} else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]);
if (argindex[i] == 0) lengthone = modify->fix[ifix]->size_vector;
else lengthone = modify->fix[ifix]->size_array_rows;
} else if (which[i] == VARIABLE) {
} else if (which[i] == ArgInfo::VARIABLE) {
// variables are always varlen = 1, so dynamic
}
if (length == 0) length = lengthone;
@ -954,10 +943,10 @@ int FixAveTime::column_length(int dynamic)
for (int i = 0; i < nvalues; i++) {
if (varlen[i] == 0) continue;
m = value2index[i];
if (which[i] == COMPUTE) {
if (which[i] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[m];
lengthone = compute->lock_length();
} else if (which[i] == VARIABLE) {
} else if (which[i] == ArgInfo::VARIABLE) {
double *varvec;
lengthone = input->variable->compute_vector(m,&varvec);
}