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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3536 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-12-15 16:41:55 +00:00
parent 2970ae18bc
commit 00965afcce
5 changed files with 87 additions and 39 deletions
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6
src/compute_reduce.cpp
View File

@ -107,9 +107,9 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
which[nvalues] = F; which[nvalues] = F;
argindex[nvalues++] = 2; argindex[nvalues++] = 2;
} else if ((strncmp(arg[iarg],"c_",2) == 0) || } else if (strncmp(arg[iarg],"c_",2) == 0 ||
(strncmp(arg[iarg],"f_",2) == 0) || strncmp(arg[iarg],"f_",2) == 0 ||
(strncmp(arg[iarg],"v_",2) == 0)) { strncmp(arg[iarg],"v_",2) == 0) {
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE; if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
else if (arg[iarg][0] == 'f') which[nvalues] = FIX; else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE; else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;

6
src/fix_ave_atom.cpp
View File

@ -95,9 +95,9 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
which[nvalues] = F; which[nvalues] = F;
argindex[nvalues++] = 2; argindex[nvalues++] = 2;
} else if ((strncmp(arg[iarg],"c_",2) == 0) || } else if (strncmp(arg[iarg],"c_",2) == 0 ||
(strncmp(arg[iarg],"f_",2) == 0) || strncmp(arg[iarg],"f_",2) == 0 ||
(strncmp(arg[iarg],"v_",2) == 0)) { strncmp(arg[iarg],"v_",2) == 0) {
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE; if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
else if (arg[iarg][0] == 'f') which[nvalues] = FIX; else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE; else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;

102
src/fix_ave_histo.cpp
View File

@ -26,7 +26,7 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
enum{COMPUTE,FIX,VARIABLE}; enum{X,V,F,COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING}; enum{ONE,RUNNING};
enum{SCALAR,VECTOR,WINDOW}; enum{SCALAR,VECTOR,WINDOW};
enum{GLOBAL,PERATOM,LOCAL}; enum{GLOBAL,PERATOM,LOCAL};
@ -75,9 +75,18 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
int iarg = 9; int iarg = 9;
while (iarg < narg) { while (iarg < narg) {
if ((strncmp(arg[iarg],"c_",2) == 0) || if (strcmp(arg[iarg],"x") == 0 ||
(strncmp(arg[iarg],"f_",2) == 0) || strcmp(arg[iarg],"y") == 0 ||
(strncmp(arg[iarg],"v_",2) == 0)) { strcmp(arg[iarg],"z") == 0 ||
strcmp(arg[iarg],"vx") == 0 ||
strcmp(arg[iarg],"vy") == 0 ||
strcmp(arg[iarg],"vz") == 0 ||
strcmp(arg[iarg],"fx") == 0 ||
strcmp(arg[iarg],"fy") == 0 ||
strcmp(arg[iarg],"fz") == 0 ||
strncmp(arg[iarg],"c_",2) == 0 ||
strncmp(arg[iarg],"f_",2) == 0 ||
strncmp(arg[iarg],"v_",2) == 0) {
nvalues++; nvalues++;
iarg++; iarg++;
} else break; } else break;
@ -95,7 +104,39 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
iarg = 9; iarg = 9;
while (iarg < narg) { while (iarg < narg) {
if ((strncmp(arg[iarg],"c_",2) == 0) || ids[nvalues] = NULL;
if (strcmp(arg[iarg],"x") == 0) {
which[nvalues] = X;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"y") == 0) {
which[nvalues] = X;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"z") == 0) {
which[nvalues] = X;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"vx") == 0) {
which[nvalues] = V;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"vy") == 0) {
which[nvalues] = V;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"vz") == 0) {
which[nvalues] = V;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"fx") == 0) {
which[nvalues] = F;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"fy") == 0) {
which[nvalues] = F;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"fz") == 0) {
which[nvalues] = F;
argindex[nvalues++] = 2;
} else if ((strncmp(arg[iarg],"c_",2) == 0) ||
(strncmp(arg[iarg],"f_",2) == 0) || (strncmp(arg[iarg],"f_",2) == 0) ||
(strncmp(arg[iarg],"v_",2) == 0)) { (strncmp(arg[iarg],"v_",2) == 0)) {
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE; if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
@ -444,7 +485,7 @@ void FixAveHisto::setup(int vflag)
void FixAveHisto::end_of_step() void FixAveHisto::end_of_step()
{ {
int i,m; int i,j,m;
// skip if not step which requires doing something // skip if not step which requires doing something
@ -467,14 +508,24 @@ void FixAveHisto::end_of_step()
for (i = 0; i < nvalues; i++) { for (i = 0; i < nvalues; i++) {
m = value2index[i]; m = value2index[i];
j = argindex[i];
// atom attributes
if (which[m] == X)
bin_atoms(&atom->x[0][j],3);
else if (which[m] == V)
bin_atoms(&atom->v[0][j],3);
else if (which[m] == F)
bin_atoms(&atom->f[0][j],3);
// invoke compute if not previously invoked // invoke compute if not previously invoked
if (which[i] == COMPUTE) { if (which[i] == COMPUTE) {
Compute *compute = modify->compute[m]; Compute *compute = modify->compute[m];
if (kind == GLOBAL && mode == SCALAR) { if (kind == GLOBAL && mode == SCALAR) {
if (argindex[i] == 0) { if (j == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) { if (!(compute->invoked_flag & INVOKED_SCALAR)) {
compute->compute_scalar(); compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR; compute->invoked_flag |= INVOKED_SCALAR;
@ -485,10 +536,10 @@ void FixAveHisto::end_of_step()
compute->compute_vector(); compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR; compute->invoked_flag |= INVOKED_VECTOR;
} }
bin_one(compute->vector[argindex[i]-1]); bin_one(compute->vector[j-1]);
} }
} else if (kind == GLOBAL && mode == VECTOR) { } else if (kind == GLOBAL && mode == VECTOR) {
if (argindex[i] == 0) { if (j == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) { if (!(compute->invoked_flag & INVOKED_VECTOR)) {
compute->compute_vector(); compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR; compute->invoked_flag |= INVOKED_VECTOR;
@ -499,7 +550,7 @@ void FixAveHisto::end_of_step()
compute->compute_array(); compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY; compute->invoked_flag |= INVOKED_ARRAY;
} }
bin_vector(compute->size_array_rows,compute->array[argindex[i]-1], bin_vector(compute->size_array_rows,compute->array[j-1],
compute->size_array_cols); compute->size_array_cols);
} }
@ -508,10 +559,10 @@ void FixAveHisto::end_of_step()
compute->compute_peratom(); compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM; compute->invoked_flag |= INVOKED_PERATOM;
} }
if (argindex[i] == 0) if (j == 0)
bin_atoms(compute->vector_atom,1); bin_atoms(compute->vector_atom,1);
else else
bin_atoms(compute->array_atom[argindex[i]-1], bin_atoms(compute->array_atom[j-1],
compute->size_peratom_cols); compute->size_peratom_cols);
} else if (kind == LOCAL) { } else if (kind == LOCAL) {
@ -519,11 +570,10 @@ void FixAveHisto::end_of_step()
compute->compute_local(); compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL; compute->invoked_flag |= INVOKED_LOCAL;
} }
if (argindex[i] == 0) if (j == 0)
bin_vector(compute->size_local_rows,compute->vector_local,1); bin_vector(compute->size_local_rows,compute->vector_local,1);
else else
bin_vector(compute->size_local_rows, bin_vector(compute->size_local_rows,compute->array_local[j],
compute->array_local[argindex[i]-1],
compute->size_local_cols); compute->size_local_cols);
} }
@ -534,28 +584,26 @@ void FixAveHisto::end_of_step()
Fix *fix = modify->fix[m]; Fix *fix = modify->fix[m];
if (kind == GLOBAL && mode == SCALAR) { if (kind == GLOBAL && mode == SCALAR) {
if (argindex[i] == 0) bin_one(fix->compute_scalar()); if (j == 0) bin_one(fix->compute_scalar());
else bin_one(fix->compute_vector(argindex[i]-1)); else bin_one(fix->compute_vector(j-1));
} else if (kind == GLOBAL && mode == VECTOR) { } else if (kind == GLOBAL && mode == VECTOR) {
if (argindex[i] == 0) { if (j == 0) {
int n = fix->size_vector; int n = fix->size_vector;
for (i = 0; i < n; i++) bin_one(fix->compute_vector(i)); for (i = 0; i < n; i++) bin_one(fix->compute_vector(i));
} else { } else {
int j = argindex[i] - 1;
int n = fix->size_vector; int n = fix->size_vector;
for (i = 0; i < n; i++) bin_one(fix->compute_array(i,j)); for (i = 0; i < n; i++) bin_one(fix->compute_array(i,j-1));
} }
} else if (kind == PERATOM) { } else if (kind == PERATOM) {
if (argindex[i] == 0) bin_atoms(fix->vector_atom,1); if (j == 0) bin_atoms(fix->vector_atom,1);
else bin_atoms(fix->array_atom[argindex[i]-1],fix->size_peratom_cols); else bin_atoms(fix->array_atom[j-1],fix->size_peratom_cols);
} else if (kind == LOCAL) { } else if (kind == LOCAL) {
if (argindex[i] == 0) if (j == 0) bin_vector(fix->size_local_rows,fix->vector_local,1);
bin_vector(fix->size_local_rows,fix->vector_local,1); else
else bin_vector(fix->size_local_rows,fix->array_local[j-1],
bin_vector(fix->size_local_rows,fix->array_local[argindex[i]-1],
fix->size_local_cols); fix->size_local_cols);
} }

6
src/fix_ave_spatial.cpp
View File

@ -119,9 +119,9 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
which[nvalues] = DENSITY_MASS; which[nvalues] = DENSITY_MASS;
argindex[nvalues++] = 0; argindex[nvalues++] = 0;
} else if ((strncmp(arg[iarg],"c_",2) == 0) || } else if (strncmp(arg[iarg],"c_",2) == 0 ||
(strncmp(arg[iarg],"f_",2) == 0) || strncmp(arg[iarg],"f_",2) == 0 ||
(strncmp(arg[iarg],"v_",2) == 0)) { strncmp(arg[iarg],"v_",2) == 0) {
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE; if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
else if (arg[iarg][0] == 'f') which[nvalues] = FIX; else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE; else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;

6
src/fix_ave_time.cpp
View File

@ -79,9 +79,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
iarg = 6; iarg = 6;
while (iarg < narg) { while (iarg < narg) {
if ((strncmp(arg[iarg],"c_",2) == 0) || if (strncmp(arg[iarg],"c_",2) == 0 ||
(strncmp(arg[iarg],"f_",2) == 0) || strncmp(arg[iarg],"f_",2) == 0 ||
(strncmp(arg[iarg],"v_",2) == 0)) { strncmp(arg[iarg],"v_",2) == 0) {
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE; if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
else if (arg[iarg][0] == 'f') which[nvalues] = FIX; else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE; else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;