more files with ArgInfo support added
This commit is contained in:
Axel Kohlmeyer
@ -1748,14 +1748,13 @@ int DumpCustom::modify_param(int narg, char **arg)
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if (strcmp(arg[0],"refresh") == 0) {
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if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
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if (strncmp(arg[1],"c_",2) != 0)
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ArgInfo argi(arg[1],ArgInfo::COMPUTE);
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if ((argi.get_type() != ArgInfo::COMPUTE) || (argi.get_dim() != 0))
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error->all(FLERR,"Illegal dump_modify command");
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if (refreshflag) error->all(FLERR,"Dump modify can only have one refresh");
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refreshflag = 1;
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int n = strlen(arg[1]);
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refresh = new char[n];
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strcpy(refresh,&arg[1][2]);
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refresh = argi.copy_name();
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return 2;
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}
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@ -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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@ -19,6 +19,7 @@
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#include "fix_ave_correlate.h"
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#include "arg_info.h"
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#include "compute.h"
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#include "error.h"
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#include "input.h"
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@ -33,11 +34,9 @@
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using namespace LAMMPS_NS;
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using namespace FixConst;
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enum{COMPUTE,FIX,VARIABLE};
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enum{ONE,RUNNING};
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enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
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/* ---------------------------------------------------------------------- */
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FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
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@ -74,33 +73,18 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
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int iarg = 0;
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while (iarg < nargnew) {
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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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ArgInfo argi(arg[iarg]);
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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/correlate command");
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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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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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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/correlate 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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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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delete [] suffix;
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nvalues++;
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iarg++;
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} else break;
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nvalues++;
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iarg++;
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}
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// optional args
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@ -189,7 +173,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
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error->all(FLERR,"Illegal fix ave/correlate command");
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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/correlate does not exist");
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@ -203,7 +187,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
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error->all(FLERR,"Fix ave/correlate compute vector "
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"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/correlate does not exist");
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@ -218,7 +202,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
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error->all(FLERR,"Fix for fix ave/correlate "
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"not computed at compatible time");
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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/correlate does not exist");
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@ -364,19 +348,19 @@ void FixAveCorrelate::init()
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// set current indices for all computes,fixes,variables
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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)
|
||||
error->all(FLERR,"Compute ID for fix ave/correlate 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/correlate 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/correlate does not exist");
|
||||
@ -435,7 +419,7 @@ void FixAveCorrelate::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) {
|
||||
@ -454,7 +438,7 @@ void FixAveCorrelate::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)
|
||||
scalar = modify->fix[m]->compute_scalar();
|
||||
else
|
||||
@ -462,7 +446,7 @@ void FixAveCorrelate::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)
|
||||
scalar = input->variable->compute_equal(m);
|
||||
else {
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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);
|
||||
}
|
||||
|
||||
@ -13,6 +13,7 @@
|
||||
|
||||
#include "fix_controller.h"
|
||||
|
||||
#include "arg_info.h"
|
||||
#include "compute.h"
|
||||
#include "error.h"
|
||||
#include "input.h"
|
||||
@ -25,9 +26,6 @@
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
|
||||
enum{COMPUTE,FIX,VARIABLE};
|
||||
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
|
||||
@ -51,37 +49,19 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
||||
// process variable arg
|
||||
|
||||
int iarg = 8;
|
||||
if (strncmp(arg[iarg],"c_",2) == 0 ||
|
||||
strncmp(arg[iarg],"f_",2) == 0 ||
|
||||
strncmp(arg[iarg],"v_",2) == 0) {
|
||||
if (arg[iarg][0] == 'c') pvwhich = COMPUTE;
|
||||
else if (arg[iarg][0] == 'f') pvwhich = FIX;
|
||||
else if (arg[iarg][0] == 'v') pvwhich = VARIABLE;
|
||||
ArgInfo argi(arg[8]);
|
||||
if ((argi.get_type() == ArgInfo::UNKNOWN)
|
||||
|| (argi.get_type() == ArgInfo::NONE)
|
||||
|| (argi.get_dim() != 0))
|
||||
error->all(FLERR,"Illegal fix controller command");
|
||||
|
||||
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] != ']')
|
||||
error->all(FLERR,"Illegal fix controller command");
|
||||
pvindex = atoi(ptr+1);
|
||||
*ptr = '\0';
|
||||
} else pvindex = 0;
|
||||
|
||||
n = strlen(suffix) + 1;
|
||||
pvID = new char[n];
|
||||
strcpy(pvID,suffix);
|
||||
delete [] suffix;
|
||||
|
||||
iarg++;
|
||||
|
||||
} else error->all(FLERR,"Illegal fix controller command");
|
||||
pvwhich = argi.get_type();
|
||||
pvindex = argi.get_index1();
|
||||
pvID = argi.copy_name();
|
||||
|
||||
// setpoint arg
|
||||
|
||||
int iarg=9;
|
||||
setpoint = utils::numeric(FLERR,arg[iarg],false,lmp);
|
||||
iarg++;
|
||||
|
||||
@ -93,7 +73,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
||||
// error check
|
||||
|
||||
if (pvwhich == COMPUTE) {
|
||||
if (pvwhich == ArgInfo::COMPUTE) {
|
||||
int icompute = modify->find_compute(pvID);
|
||||
if (icompute < 0)
|
||||
error->all(FLERR,"Compute ID for fix controller does not exist");
|
||||
@ -106,7 +86,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
|
||||
if (pvindex && pvindex > c->size_vector)
|
||||
error->all(FLERR,"Fix controller compute vector is "
|
||||
"accessed out-of-range");
|
||||
} else if (pvwhich == FIX) {
|
||||
} else if (pvwhich == ArgInfo::FIX) {
|
||||
int ifix = modify->find_fix(pvID);
|
||||
if (ifix < 0)
|
||||
error->all(FLERR,"Fix ID for fix controller does not exist");
|
||||
@ -118,7 +98,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
|
||||
"calculate a global scalar or vector");
|
||||
if (pvindex && pvindex > f->size_vector)
|
||||
error->all(FLERR,"Fix controller fix vector is accessed out-of-range");
|
||||
} else if (pvwhich == VARIABLE) {
|
||||
} else if (pvwhich == ArgInfo::VARIABLE) {
|
||||
int ivariable = input->variable->find(pvID);
|
||||
if (ivariable < 0)
|
||||
error->all(FLERR,"Variable name for fix controller does not exist");
|
||||
@ -157,18 +137,18 @@ int FixController::setmask()
|
||||
|
||||
void FixController::init()
|
||||
{
|
||||
if (pvwhich == COMPUTE) {
|
||||
if (pvwhich == ArgInfo::COMPUTE) {
|
||||
int icompute = modify->find_compute(pvID);
|
||||
if (icompute < 0)
|
||||
error->all(FLERR,"Compute ID for fix controller does not exist");
|
||||
pcompute = modify->compute[icompute];
|
||||
|
||||
} else if (pvwhich == FIX) {
|
||||
} else if (pvwhich == ArgInfo::FIX) {
|
||||
int ifix = modify->find_fix(pvID);
|
||||
if (ifix < 0) error->all(FLERR,"Fix ID for fix controller does not exist");
|
||||
pfix = modify->fix[ifix];
|
||||
|
||||
} else if (pvwhich == VARIABLE) {
|
||||
} else if (pvwhich == ArgInfo::VARIABLE) {
|
||||
pvar = input->variable->find(pvID);
|
||||
if (pvar < 0)
|
||||
error->all(FLERR,"Variable name for fix controller does not exist");
|
||||
@ -196,7 +176,7 @@ void FixController::end_of_step()
|
||||
|
||||
double current = 0.0;
|
||||
|
||||
if (pvwhich == COMPUTE) {
|
||||
if (pvwhich == ArgInfo::COMPUTE) {
|
||||
if (pvindex == 0) {
|
||||
if (!(pcompute->invoked_flag & Compute::INVOKED_SCALAR)) {
|
||||
pcompute->compute_scalar();
|
||||
@ -213,13 +193,13 @@ void FixController::end_of_step()
|
||||
|
||||
// access fix field, guaranteed to be ready
|
||||
|
||||
} else if (pvwhich == FIX) {
|
||||
} else if (pvwhich == ArgInfo::FIX) {
|
||||
if (pvindex == 0) current = pfix->compute_scalar();
|
||||
else current = pfix->compute_vector(pvindex-1);
|
||||
|
||||
// evaluate equal-style variable
|
||||
|
||||
} else if (pvwhich == VARIABLE) {
|
||||
} else if (pvwhich == ArgInfo::VARIABLE) {
|
||||
current = input->variable->compute_equal(pvar);
|
||||
}
|
||||
|
||||
|
||||
Reference in New Issue
Block a user