ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

convert some more files

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-01-31 21:47:55 -05:00
parent 03136ed3e3
commit 0f49ce81c7
6 changed files with 134 additions and 212 deletions
Download Patch File Download Diff File Expand all files Collapse all files

106
src/compute_reduce.cpp
View File

@ -13,26 +13,20 @@
#include "compute_reduce.h"
#include <cstring>
#include "arg_info.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "modify.h"
#include "error.h"
#include "fix.h"
#include "group.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "modify.h"
#include "update.h"
#include "variable.h"
using namespace LAMMPS_NS;
enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduceRegion
enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
enum{PERATOM,LOCAL};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
@ -92,7 +86,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
ids = new char*[nargnew];
value2index = new int[nargnew];
for (int i=0; i < nargnew; ++i) {
which[i] = argindex[i] = flavor[i] = value2index[i] = UNKNOWN;
which[i] = argindex[i] = flavor[i] = value2index[i] = ArgInfo::UNKNOWN;
ids[i] = nullptr;
}
nvalues = 0;
@ -102,61 +96,49 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
ids[nvalues] = nullptr;
if (strcmp(arg[iarg],"x") == 0) {
which[nvalues] = X;
which[nvalues] = ArgInfo::X;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"y") == 0) {
which[nvalues] = X;
which[nvalues] = ArgInfo::X;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"z") == 0) {
which[nvalues] = X;
which[nvalues] = ArgInfo::X;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"vx") == 0) {
which[nvalues] = V;
which[nvalues] = ArgInfo::V;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"vy") == 0) {
which[nvalues] = V;
which[nvalues] = ArgInfo::V;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"vz") == 0) {
which[nvalues] = V;
which[nvalues] = ArgInfo::V;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"fx") == 0) {
which[nvalues] = F;
which[nvalues] = ArgInfo::F;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"fy") == 0) {
which[nvalues] = F;
which[nvalues] = ArgInfo::F;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"fz") == 0) {
which[nvalues] = F;
which[nvalues] = ArgInfo::F;
argindex[nvalues++] = 2;
} else if (strncmp(arg[iarg],"c_",2) == 0 ||
strncmp(arg[iarg],"f_",2) == 0 ||
strncmp(arg[iarg],"v_",2) == 0) {
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 {
int n = strlen(arg[iarg]);
char *suffix = new char[n];
strcpy(suffix,&arg[iarg][2]);
ArgInfo argi(arg[iarg]);
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all(FLERR,"Illegal compute reduce command");
argindex[nvalues] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nvalues] = 0;
which[nvalues] = argi.get_type();
argindex[nvalues] = argi.get_dim();
ids[nvalues] = argi.copy_name();
n = strlen(suffix) + 1;
ids[nvalues] = new char[n];
strcpy(ids[nvalues],suffix);
if ((which[nvalues] == ArgInfo::UNKNOWN) || (argindex[nvalues] > 1))
error->all(FLERR,"Illegal compute reduce command");
if (which[nvalues] == ArgInfo::NONE) break;
nvalues++;
delete [] suffix;
} else break;
}
iarg++;
}
@ -203,10 +185,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
// setup and error check
for (int i = 0; i < nvalues; i++) {
if (which[i] == X || which[i] == V || which[i] == F)
if (which[i] == ArgInfo::X || which[i] == ArgInfo::V || which[i] == ArgInfo::F)
flavor[i] = PERATOM;
else if (which[i] == COMPUTE) {
else if (which[i] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for compute reduce does not exist");
@ -239,7 +221,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
} else error->all(FLERR,
"Compute reduce compute calculates global values");
} 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 compute reduce does not exist");
@ -269,7 +251,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Compute reduce fix array is accessed out-of-range");
} else error->all(FLERR,"Compute reduce fix calculates global values");
} 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 compute reduce does not exist");
@ -330,25 +312,25 @@ void ComputeReduce::init()
// set indices of all computes,fixes,variables
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 compute reduce does not exist");
value2index[m] = icompute;
} 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 compute reduce 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 compute reduce does not exist");
value2index[m] = ivariable;
} else value2index[m] = UNKNOWN;
} else value2index[m] = ArgInfo::UNKNOWN;
}
// set index and check validity of region
@ -475,7 +457,7 @@ double ComputeReduce::compute_one(int m, int flag)
// initialization in case it has not yet been run, e.g. when
// the compute was invoked right after it has been created
if (vidx == UNKNOWN) {
if (vidx == ArgInfo::UNKNOWN) {
init();
vidx = value2index[m];
}
@ -488,19 +470,19 @@ double ComputeReduce::compute_one(int m, int flag)
if (mode == MINN) one = BIG;
if (mode == MAXX) one = -BIG;
if (which[m] == X) {
if (which[m] == ArgInfo::X) {
double **x = atom->x;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,x[i][aidx],i);
} else one = x[flag][aidx];
} else if (which[m] == V) {
} else if (which[m] == ArgInfo::V) {
double **v = atom->v;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,v[i][aidx],i);
} else one = v[flag][aidx];
} else if (which[m] == F) {
} else if (which[m] == ArgInfo::F) {
double **f = atom->f;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
@ -509,7 +491,7 @@ double ComputeReduce::compute_one(int m, int flag)
// invoke compute if not previously invoked
} else if (which[m] == COMPUTE) {
} else if (which[m] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[vidx];
if (flavor[m] == PERATOM) {
@ -561,7 +543,7 @@ double ComputeReduce::compute_one(int m, int flag)
// access fix fields, check if fix frequency is a match
} else if (which[m] == FIX) {
} else if (which[m] == ArgInfo::FIX) {
if (update->ntimestep % modify->fix[vidx]->peratom_freq)
error->all(FLERR,"Fix used in compute reduce not "
"computed at compatible time");
@ -605,7 +587,7 @@ double ComputeReduce::compute_one(int m, int flag)
// evaluate atom-style variable
} else if (which[m] == VARIABLE) {
} else if (which[m] == ArgInfo::VARIABLE) {
if (atom->nmax > maxatom) {
maxatom = atom->nmax;
memory->destroy(varatom);
@ -628,9 +610,9 @@ bigint ComputeReduce::count(int m)
{
int vidx = value2index[m];
if (which[m] == X || which[m] == V || which[m] == F)
if (which[m] == ArgInfo::X || which[m] == ArgInfo::V || which[m] == ArgInfo::F)
return group->count(igroup);
else if (which[m] == COMPUTE) {
else if (which[m] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[vidx];
if (flavor[m] == PERATOM) {
return group->count(igroup);
@ -640,7 +622,7 @@ bigint ComputeReduce::count(int m)
MPI_Allreduce(&ncount,&ncountall,1,MPI_LMP_BIGINT,MPI_SUM,world);
return ncountall;
}
} else if (which[m] == FIX) {
} else if (which[m] == ArgInfo::FIX) {
Fix *fix = modify->fix[vidx];
if (flavor[m] == PERATOM) {
return group->count(igroup);
@ -650,7 +632,7 @@ bigint ComputeReduce::count(int m)
MPI_Allreduce(&ncount,&ncountall,1,MPI_LMP_BIGINT,MPI_SUM,world);
return ncountall;
}
} else if (which[m] == VARIABLE)
} else if (which[m] == ArgInfo::VARIABLE)
return group->count(igroup);
bigint dummy = 0;