more files with ArgInfo support added
This commit is contained in:
Axel Kohlmeyer
@ -13,27 +13,25 @@
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#include "fix_ave_chunk.h"
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#include "arg_info.h"
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#include "atom.h"
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#include "compute.h"
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#include "compute_chunk_atom.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "input.h"
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#include "memory.h"
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#include "modify.h"
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#include "update.h"
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#include "variable.h"
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#include <cstring>
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#include <unistd.h>
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#include "atom.h"
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#include "update.h"
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#include "force.h"
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#include "domain.h"
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#include "modify.h"
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#include "compute.h"
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#include "compute_chunk_atom.h"
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#include "input.h"
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#include "variable.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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enum{V,F,DENSITY_NUMBER,DENSITY_MASS,MASS,TEMPERATURE,COMPUTE,FIX,VARIABLE};
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enum{SCALAR,VECTOR};
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enum{SAMPLE,ALL};
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enum{NOSCALE,ATOM};
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@ -90,67 +88,53 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
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ids[nvalues] = nullptr;
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if (strcmp(arg[iarg],"vx") == 0) {
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which[nvalues] = V;
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which[nvalues] = ArgInfo::V;
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argindex[nvalues++] = 0;
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} else if (strcmp(arg[iarg],"vy") == 0) {
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which[nvalues] = V;
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which[nvalues] = ArgInfo::V;
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argindex[nvalues++] = 1;
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} else if (strcmp(arg[iarg],"vz") == 0) {
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which[nvalues] = V;
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which[nvalues] = ArgInfo::V;
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argindex[nvalues++] = 2;
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} else if (strcmp(arg[iarg],"fx") == 0) {
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which[nvalues] = F;
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which[nvalues] = ArgInfo::F;
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argindex[nvalues++] = 0;
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} else if (strcmp(arg[iarg],"fy") == 0) {
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which[nvalues] = F;
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which[nvalues] = ArgInfo::F;
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argindex[nvalues++] = 1;
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} else if (strcmp(arg[iarg],"fz") == 0) {
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which[nvalues] = F;
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which[nvalues] = ArgInfo::F;
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argindex[nvalues++] = 2;
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} else if (strcmp(arg[iarg],"density/number") == 0) {
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densityflag = 1;
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which[nvalues] = DENSITY_NUMBER;
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which[nvalues] = ArgInfo::DENSITY_NUMBER;
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argindex[nvalues++] = 0;
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} else if (strcmp(arg[iarg],"density/mass") == 0) {
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densityflag = 1;
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which[nvalues] = DENSITY_MASS;
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which[nvalues] = ArgInfo::DENSITY_MASS;
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argindex[nvalues++] = 0;
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} else if (strcmp(arg[iarg],"mass") == 0) {
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which[nvalues] = MASS;
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which[nvalues] = ArgInfo::MASS;
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argindex[nvalues++] = 0;
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} else if (strcmp(arg[iarg],"temp") == 0) {
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which[nvalues] = TEMPERATURE;
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which[nvalues] = ArgInfo::TEMPERATURE;
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argindex[nvalues++] = 0;
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} else if (strncmp(arg[iarg],"c_",2) == 0 ||
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strncmp(arg[iarg],"f_",2) == 0 ||
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strncmp(arg[iarg],"v_",2) == 0) {
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if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
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else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
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else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
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} else {
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ArgInfo argi(arg[iarg]);
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int n = strlen(arg[iarg]);
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char *suffix = new char[n];
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strcpy(suffix,&arg[iarg][2]);
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if (argi.get_type() == ArgInfo::NONE) break;
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if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
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error->all(FLERR,"Invalid fix ave/chunk command");
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char *ptr = strchr(suffix,'[');
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if (ptr) {
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if (suffix[strlen(suffix)-1] != ']')
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error->all(FLERR,"Illegal fix ave/chunk command");
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argindex[nvalues] = atoi(ptr+1);
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*ptr = '\0';
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} else argindex[nvalues] = 0;
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which[nvalues] = argi.get_type();
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argindex[nvalues] = argi.get_index1();
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ids[nvalues] = argi.copy_name();
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n = strlen(suffix) + 1;
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ids[nvalues] = new char[n];
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strcpy(ids[nvalues],suffix);
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nvalues++;
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delete [] suffix;
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} else break;
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}
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iarg++;
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}
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@ -285,7 +269,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
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}
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for (int i = 0; i < nvalues; i++) {
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if (which[i] == COMPUTE) {
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if (which[i] == ArgInfo::COMPUTE) {
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int icompute = modify->find_compute(ids[i]);
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if (icompute < 0)
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error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
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@ -304,7 +288,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
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error->all(FLERR,
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"Fix ave/chunk compute vector is accessed out-of-range");
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} else if (which[i] == FIX) {
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} else if (which[i] == ArgInfo::FIX) {
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int ifix = modify->find_fix(ids[i]);
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if (ifix < 0)
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error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
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@ -319,7 +303,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
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"Fix ave/chunk fix does not calculate a per-atom array");
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if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
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error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range");
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} else if (which[i] == VARIABLE) {
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} else if (which[i] == ArgInfo::VARIABLE) {
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int ivariable = input->variable->find(ids[i]);
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if (ivariable < 0)
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error->all(FLERR,"Variable name for fix ave/chunk does not exist");
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@ -514,13 +498,13 @@ void FixAveChunk::init()
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}
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for (int m = 0; m < nvalues; m++) {
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if (which[m] == COMPUTE) {
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if (which[m] == ArgInfo::COMPUTE) {
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int icompute = modify->find_compute(ids[m]);
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if (icompute < 0)
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error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
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value2index[m] = icompute;
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} else if (which[m] == FIX) {
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} else if (which[m] == ArgInfo::FIX) {
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int ifix = modify->find_fix(ids[m]);
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if (ifix < 0)
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error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
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@ -530,7 +514,7 @@ void FixAveChunk::init()
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error->all(FLERR,
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"Fix for fix ave/chunk not computed at compatible time");
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} else if (which[m] == VARIABLE) {
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} else if (which[m] == ArgInfo::VARIABLE) {
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int ivariable = input->variable->find(ids[m]);
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if (ivariable < 0)
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error->all(FLERR,"Variable name for fix ave/chunk does not exist");
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@ -656,9 +640,9 @@ void FixAveChunk::end_of_step()
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// V,F adds velocities,forces to values
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if (which[m] == V || which[m] == F) {
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if (which[m] == ArgInfo::V || which[m] == ArgInfo::F) {
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double **attribute;
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if (which[m] == V) attribute = atom->v;
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if (which[m] == ArgInfo::V) attribute = atom->v;
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else attribute = atom->f;
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for (i = 0; i < nlocal; i++)
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@ -669,7 +653,7 @@ void FixAveChunk::end_of_step()
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// DENSITY_NUMBER adds 1 to values
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} else if (which[m] == DENSITY_NUMBER) {
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} else if (which[m] == ArgInfo::DENSITY_NUMBER) {
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit && ichunk[i] > 0) {
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@ -679,7 +663,8 @@ void FixAveChunk::end_of_step()
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// DENSITY_MASS or MASS adds mass to values
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} else if (which[m] == DENSITY_MASS || which[m] == MASS) {
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} else if ((which[m] == ArgInfo::DENSITY_MASS)
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|| (which[m] == ArgInfo::MASS)) {
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int *type = atom->type;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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@ -701,7 +686,7 @@ void FixAveChunk::end_of_step()
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// TEMPERATURE adds KE to values
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// subtract and restore velocity bias if requested
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} else if (which[m] == TEMPERATURE) {
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} else if (which[m] == ArgInfo::TEMPERATURE) {
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if (biasflag) {
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if (tbias->invoked_scalar != ntimestep) tbias->compute_scalar();
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@ -735,7 +720,7 @@ void FixAveChunk::end_of_step()
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// COMPUTE adds its scalar or vector component to values
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// invoke compute if not previously invoked
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} else if (which[m] == COMPUTE) {
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} else if (which[m] == ArgInfo::COMPUTE) {
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Compute *compute = modify->compute[n];
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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@ -755,7 +740,7 @@ void FixAveChunk::end_of_step()
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// FIX adds its scalar or vector component to values
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// access fix fields, guaranteed to be ready
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} else if (which[m] == FIX) {
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} else if (which[m] == ArgInfo::FIX) {
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double *vector = modify->fix[n]->vector_atom;
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double **array = modify->fix[n]->array_atom;
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int jm1 = j - 1;
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@ -770,7 +755,7 @@ void FixAveChunk::end_of_step()
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// VARIABLE adds its per-atom quantities to values
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// evaluate atom-style variable
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} else if (which[m] == VARIABLE) {
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} else if (which[m] == ArgInfo::VARIABLE) {
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if (atom->nmax > maxvar) {
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maxvar = atom->nmax;
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memory->destroy(varatom);
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@ -824,14 +809,14 @@ void FixAveChunk::end_of_step()
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for (m = 0; m < nchunk; m++) {
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if (count_many[m] > 0.0)
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for (j = 0; j < nvalues; j++) {
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if (which[j] == TEMPERATURE) {
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if (which[j] == ArgInfo::TEMPERATURE) {
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values_many[m][j] += mvv2e*values_one[m][j] /
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((cdof + adof*count_many[m]) * boltz);
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} else if (which[j] == DENSITY_NUMBER) {
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} else if (which[j] == ArgInfo::DENSITY_NUMBER) {
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if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar;
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else values_one[m][j] /= chunk_volume_vec[m];
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values_many[m][j] += values_one[m][j];
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} else if (which[j] == DENSITY_MASS) {
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} else if (which[j] == ArgInfo::DENSITY_MASS) {
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if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar;
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else values_one[m][j] /= chunk_volume_vec[m];
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values_many[m][j] += mv2d*values_one[m][j];
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@ -894,13 +879,13 @@ void FixAveChunk::end_of_step()
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for (m = 0; m < nchunk; m++) {
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if (count_sum[m] > 0.0)
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for (j = 0; j < nvalues; j++) {
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if (which[j] == TEMPERATURE) {
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if (which[j] == ArgInfo::TEMPERATURE) {
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values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz);
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} else if (which[j] == DENSITY_NUMBER) {
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} else if (which[j] == ArgInfo::DENSITY_NUMBER) {
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if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar;
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else values_sum[m][j] /= chunk_volume_vec[m];
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values_sum[m][j] /= repeat;
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} else if (which[j] == DENSITY_MASS) {
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} else if (which[j] == ArgInfo::DENSITY_MASS) {
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if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar;
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else values_sum[m][j] /= chunk_volume_vec[m];
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values_sum[m][j] *= mv2d/repeat;
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