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propagate printing variable name with error deeper into the code

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this now covers a large set of cases where the variable name can be printed.
it also is complete for the current code, since no more default arguments are required
This commit is contained in:
Axel Kohlmeyer
2018-01-16 11:31:20 -05:00
parent 3de39c70c1
commit 01cfb710ff
2 changed files with 148 additions and 145 deletions
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279
src/variable.cpp
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@ -933,7 +933,7 @@ double Variable::compute_equal(int ivar)
double Variable::compute_equal(char *str) double Variable::compute_equal(char *str)
{ {
return evaluate(str,NULL); return evaluate(str,NULL,-1);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -956,7 +956,7 @@ void Variable::compute_atom(int ivar, int igroup,
if (style[ivar] == ATOM) { if (style[ivar] == ATOM) {
treetype = ATOM; treetype = ATOM;
evaluate(data[ivar][0],&tree); evaluate(data[ivar][0],&tree,ivar);
collapse_tree(tree); collapse_tree(tree);
} else vstore = reader[ivar]->fixstore->vstore; } else vstore = reader[ivar]->fixstore->vstore;
@ -1030,7 +1030,7 @@ int Variable::compute_vector(int ivar, double **result)
eval_in_progress[ivar] = 1; eval_in_progress[ivar] = 1;
treetype = VECTOR; treetype = VECTOR;
evaluate(data[ivar][0],&tree); evaluate(data[ivar][0],&tree,ivar);
collapse_tree(tree); collapse_tree(tree);
int nlen = size_tree_vector(tree); int nlen = size_tree_vector(tree);
if (nlen == 0) if (nlen == 0)
@ -1206,9 +1206,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (tree) { if (tree) {
Tree *newtree; Tree *newtree;
evaluate(contents,&newtree); evaluate(contents,&newtree,ivar);
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = evaluate(contents,NULL); } else argstack[nargstack++] = evaluate(contents,NULL,ivar);
delete [] contents; delete [] contents;
@ -1891,7 +1891,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
"vector-style variable formula",ivar); "vector-style variable formula",ivar);
Tree *newtree; Tree *newtree;
evaluate(data[ivar][0],&newtree); evaluate(data[ivar][0],&newtree,ivar);
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
// v_name = per-atom vector from atomfile-style variable // v_name = per-atom vector from atomfile-style variable
@ -1997,12 +1997,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
i = find_matching_paren(str,i,contents,ivar); i = find_matching_paren(str,i,contents,ivar);
i++; i++;
if (math_function(word,contents,tree, if (math_function(word,contents,tree,treestack,ntreestack,
treestack,ntreestack,argstack,nargstack)); argstack,nargstack,ivar));
else if (group_function(word,contents,tree, else if (group_function(word,contents,tree,treestack,ntreestack,
treestack,ntreestack,argstack,nargstack)); argstack,nargstack,ivar));
else if (special_function(word,contents,tree, else if (special_function(word,contents,tree,treestack,ntreestack,
treestack,ntreestack,argstack,nargstack)); argstack,nargstack,ivar));
else { else {
char msg[128]; char msg[128];
sprintf(msg,"Invalid math/group/special function '%s()'" sprintf(msg,"Invalid math/group/special function '%s()'"
@ -3271,7 +3271,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow)
int Variable::math_function(char *word, char *contents, Tree **tree, int Variable::math_function(char *word, char *contents, Tree **tree,
Tree **treestack, int &ntreestack, Tree **treestack, int &ntreestack,
double *argstack, int &nargstack) double *argstack, int &nargstack, int ivar)
{ {
// word not a match to any math function // word not a match to any math function
@ -3306,16 +3306,16 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
newtree->first = newtree->second = NULL; newtree->first = newtree->second = NULL;
newtree->nextra = 0; newtree->nextra = 0;
Tree *argtree; Tree *argtree;
evaluate(args[0],&argtree); evaluate(args[0],&argtree,ivar);
newtree->first = argtree; newtree->first = argtree;
if (narg > 1) { if (narg > 1) {
evaluate(args[1],&argtree); evaluate(args[1],&argtree,ivar);
newtree->second = argtree; newtree->second = argtree;
if (narg > 2) { if (narg > 2) {
newtree->nextra = narg-2; newtree->nextra = narg-2;
newtree->extra = new Tree*[narg-2]; newtree->extra = new Tree*[narg-2];
for (int i = 2; i < narg; i++) { for (int i = 2; i < narg; i++) {
evaluate(args[i],&argtree); evaluate(args[i],&argtree,ivar);
newtree->extra[i-2] = argtree; newtree->extra[i-2] = argtree;
} }
} }
@ -3323,12 +3323,12 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
} else { } else {
value1 = evaluate(args[0],NULL); value1 = evaluate(args[0],NULL,ivar);
if (narg > 1) { if (narg > 1) {
value2 = evaluate(args[1],NULL); value2 = evaluate(args[1],NULL,ivar);
if (narg > 2) { if (narg > 2) {
for (int i = 2; i < narg; i++) for (int i = 2; i < narg; i++)
values[i-2] = evaluate(args[i],NULL); values[i-2] = evaluate(args[i],NULL,ivar);
} }
} }
} }
@ -3338,112 +3338,113 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
if (strcmp(word,"sqrt") == 0) { if (strcmp(word,"sqrt") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = SQRT; if (tree) newtree->type = SQRT;
else { else {
if (value1 < 0.0) if (value1 < 0.0)
error->all(FLERR,"Sqrt of negative value in variable formula"); print_var_error(FLERR,"Sqrt of negative value in "
"variable formula",ivar);
argstack[nargstack++] = sqrt(value1); argstack[nargstack++] = sqrt(value1);
} }
} else if (strcmp(word,"exp") == 0) { } else if (strcmp(word,"exp") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = EXP; if (tree) newtree->type = EXP;
else argstack[nargstack++] = exp(value1); else argstack[nargstack++] = exp(value1);
} else if (strcmp(word,"ln") == 0) { } else if (strcmp(word,"ln") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = LN; if (tree) newtree->type = LN;
else { else {
if (value1 <= 0.0) if (value1 <= 0.0)
error->all(FLERR,"Log of zero/negative value in variable formula"); print_var_error(FLERR,"Log of zero/negative value in variable formula",ivar);
argstack[nargstack++] = log(value1); argstack[nargstack++] = log(value1);
} }
} else if (strcmp(word,"log") == 0) { } else if (strcmp(word,"log") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = LOG; if (tree) newtree->type = LOG;
else { else {
if (value1 <= 0.0) if (value1 <= 0.0)
error->all(FLERR,"Log of zero/negative value in variable formula"); print_var_error(FLERR,"Log of zero/negative value in variable formula",ivar);
argstack[nargstack++] = log10(value1); argstack[nargstack++] = log10(value1);
} }
} else if (strcmp(word,"abs") == 0) { } else if (strcmp(word,"abs") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = ABS; if (tree) newtree->type = ABS;
else argstack[nargstack++] = fabs(value1); else argstack[nargstack++] = fabs(value1);
} else if (strcmp(word,"sin") == 0) { } else if (strcmp(word,"sin") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = SIN; if (tree) newtree->type = SIN;
else argstack[nargstack++] = sin(value1); else argstack[nargstack++] = sin(value1);
} else if (strcmp(word,"cos") == 0) { } else if (strcmp(word,"cos") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = COS; if (tree) newtree->type = COS;
else argstack[nargstack++] = cos(value1); else argstack[nargstack++] = cos(value1);
} else if (strcmp(word,"tan") == 0) { } else if (strcmp(word,"tan") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = TAN; if (tree) newtree->type = TAN;
else argstack[nargstack++] = tan(value1); else argstack[nargstack++] = tan(value1);
} else if (strcmp(word,"asin") == 0) { } else if (strcmp(word,"asin") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = ASIN; if (tree) newtree->type = ASIN;
else { else {
if (value1 < -1.0 || value1 > 1.0) if (value1 < -1.0 || value1 > 1.0)
error->all(FLERR,"Arcsin of invalid value in variable formula"); print_var_error(FLERR,"Arcsin of invalid value in variable formula",ivar);
argstack[nargstack++] = asin(value1); argstack[nargstack++] = asin(value1);
} }
} else if (strcmp(word,"acos") == 0) { } else if (strcmp(word,"acos") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = ACOS; if (tree) newtree->type = ACOS;
else { else {
if (value1 < -1.0 || value1 > 1.0) if (value1 < -1.0 || value1 > 1.0)
error->all(FLERR,"Arccos of invalid value in variable formula"); print_var_error(FLERR,"Arccos of invalid value in variable formula",ivar);
argstack[nargstack++] = acos(value1); argstack[nargstack++] = acos(value1);
} }
} else if (strcmp(word,"atan") == 0) { } else if (strcmp(word,"atan") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = ATAN; if (tree) newtree->type = ATAN;
else argstack[nargstack++] = atan(value1); else argstack[nargstack++] = atan(value1);
} else if (strcmp(word,"atan2") == 0) { } else if (strcmp(word,"atan2") == 0) {
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = ATAN2; if (tree) newtree->type = ATAN2;
else argstack[nargstack++] = atan2(value1,value2); else argstack[nargstack++] = atan2(value1,value2);
} else if (strcmp(word,"random") == 0) { } else if (strcmp(word,"random") == 0) {
if (narg != 3) if (narg != 3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = RANDOM; if (tree) newtree->type = RANDOM;
else { else {
if (randomequal == NULL) { if (randomequal == NULL) {
int seed = static_cast<int> (values[0]); int seed = static_cast<int> (values[0]);
if (seed <= 0) if (seed <= 0)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
randomequal = new RanMars(lmp,seed); randomequal = new RanMars(lmp,seed);
} }
argstack[nargstack++] = randomequal->uniform()*(value2-value1) + value1; argstack[nargstack++] = randomequal->uniform()*(value2-value1) + value1;
} }
} else if (strcmp(word,"normal") == 0) { } else if (strcmp(word,"normal") == 0) {
if (narg != 3) if (narg != 3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = NORMAL; if (tree) newtree->type = NORMAL;
else { else {
if (value2 < 0.0) if (value2 < 0.0)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (randomequal == NULL) { if (randomequal == NULL) {
int seed = static_cast<int> (values[0]); int seed = static_cast<int> (values[0]);
if (seed <= 0) if (seed <= 0)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
randomequal = new RanMars(lmp,seed); randomequal = new RanMars(lmp,seed);
} }
argstack[nargstack++] = value1 + value2*randomequal->gaussian(); argstack[nargstack++] = value1 + value2*randomequal->gaussian();
@ -3451,27 +3452,27 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"ceil") == 0) { } else if (strcmp(word,"ceil") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = CEIL; if (tree) newtree->type = CEIL;
else argstack[nargstack++] = ceil(value1); else argstack[nargstack++] = ceil(value1);
} else if (strcmp(word,"floor") == 0) { } else if (strcmp(word,"floor") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = FLOOR; if (tree) newtree->type = FLOOR;
else argstack[nargstack++] = floor(value1); else argstack[nargstack++] = floor(value1);
} else if (strcmp(word,"round") == 0) { } else if (strcmp(word,"round") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = ROUND; if (tree) newtree->type = ROUND;
else argstack[nargstack++] = MYROUND(value1); else argstack[nargstack++] = MYROUND(value1);
} else if (strcmp(word,"ramp") == 0) { } else if (strcmp(word,"ramp") == 0) {
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (update->whichflag == 0) if (update->whichflag == 0)
error->all(FLERR,"Cannot use ramp in variable formula between runs"); print_var_error(FLERR,"Cannot use ramp in variable formula between runs",ivar);
if (tree) newtree->type = RAMP; if (tree) newtree->type = RAMP;
else { else {
double delta = update->ntimestep - update->beginstep; double delta = update->ntimestep - update->beginstep;
@ -3482,13 +3483,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"stagger") == 0) { } else if (strcmp(word,"stagger") == 0) {
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = STAGGER; if (tree) newtree->type = STAGGER;
else { else {
int ivalue1 = static_cast<int> (value1); int ivalue1 = static_cast<int> (value1);
int ivalue2 = static_cast<int> (value2); int ivalue2 = static_cast<int> (value2);
if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue1 <= ivalue2) if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue1 <= ivalue2)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
int lower = update->ntimestep/ivalue1 * ivalue1; int lower = update->ntimestep/ivalue1 * ivalue1;
int delta = update->ntimestep - lower; int delta = update->ntimestep - lower;
double value; double value;
@ -3499,14 +3500,14 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"logfreq") == 0) { } else if (strcmp(word,"logfreq") == 0) {
if (narg != 3) if (narg != 3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = LOGFREQ; if (tree) newtree->type = LOGFREQ;
else { else {
int ivalue1 = static_cast<int> (value1); int ivalue1 = static_cast<int> (value1);
int ivalue2 = static_cast<int> (value2); int ivalue2 = static_cast<int> (value2);
int ivalue3 = static_cast<int> (values[0]); int ivalue3 = static_cast<int> (values[0]);
if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 || ivalue2 >= ivalue3) if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 || ivalue2 >= ivalue3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
double value; double value;
if (update->ntimestep < ivalue1) value = ivalue1; if (update->ntimestep < ivalue1) value = ivalue1;
else { else {
@ -3521,14 +3522,14 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"logfreq2") == 0) { } else if (strcmp(word,"logfreq2") == 0) {
if (narg != 3) if (narg != 3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = LOGFREQ2; if (tree) newtree->type = LOGFREQ2;
else { else {
int ivalue1 = static_cast<int> (value1); int ivalue1 = static_cast<int> (value1);
int ivalue2 = static_cast<int> (value2); int ivalue2 = static_cast<int> (value2);
int ivalue3 = static_cast<int> (values[0]); int ivalue3 = static_cast<int> (values[0]);
if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 ) if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 )
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
double value; double value;
if (update->ntimestep < ivalue1) value = ivalue1; if (update->ntimestep < ivalue1) value = ivalue1;
else { else {
@ -3546,7 +3547,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"stride") == 0) { } else if (strcmp(word,"stride") == 0) {
if (narg != 3) if (narg != 3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = STRIDE; if (tree) newtree->type = STRIDE;
else { else {
int ivalue1 = static_cast<int> (value1); int ivalue1 = static_cast<int> (value1);
@ -3566,7 +3567,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"stride2") == 0) { } else if (strcmp(word,"stride2") == 0) {
if (narg != 6) if (narg != 6)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (tree) newtree->type = STRIDE2; if (tree) newtree->type = STRIDE2;
else { else {
int ivalue1 = static_cast<int> (value1); int ivalue1 = static_cast<int> (value1);
@ -3604,9 +3605,9 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"vdisplace") == 0) { } else if (strcmp(word,"vdisplace") == 0) {
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (update->whichflag == 0) if (update->whichflag == 0)
error->all(FLERR,"Cannot use vdisplace in variable formula between runs"); print_var_error(FLERR,"Cannot use vdisplace in variable formula between runs",ivar);
if (tree) newtree->type = VDISPLACE; if (tree) newtree->type = VDISPLACE;
else { else {
double delta = update->ntimestep - update->beginstep; double delta = update->ntimestep - update->beginstep;
@ -3616,13 +3617,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"swiggle") == 0) { } else if (strcmp(word,"swiggle") == 0) {
if (narg != 3) if (narg != 3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (update->whichflag == 0) if (update->whichflag == 0)
error->all(FLERR,"Cannot use swiggle in variable formula between runs"); print_var_error(FLERR,"Cannot use swiggle in variable formula between runs",ivar);
if (tree) newtree->type = CWIGGLE; if (tree) newtree->type = CWIGGLE;
else { else {
if (values[0] == 0.0) if (values[0] == 0.0)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
double delta = update->ntimestep - update->beginstep; double delta = update->ntimestep - update->beginstep;
double omega = 2.0*MY_PI/values[0]; double omega = 2.0*MY_PI/values[0];
double value = value1 + value2*sin(omega*delta*update->dt); double value = value1 + value2*sin(omega*delta*update->dt);
@ -3631,13 +3632,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"cwiggle") == 0) { } else if (strcmp(word,"cwiggle") == 0) {
if (narg != 3) if (narg != 3)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
if (update->whichflag == 0) if (update->whichflag == 0)
error->all(FLERR,"Cannot use cwiggle in variable formula between runs"); print_var_error(FLERR,"Cannot use cwiggle in variable formula between runs",ivar);
if (tree) newtree->type = CWIGGLE; if (tree) newtree->type = CWIGGLE;
else { else {
if (values[0] == 0.0) if (values[0] == 0.0)
error->all(FLERR,"Invalid math function in variable formula"); print_var_error(FLERR,"Invalid math function in variable formula",ivar);
double delta = update->ntimestep - update->beginstep; double delta = update->ntimestep - update->beginstep;
double omega = 2.0*MY_PI/values[0]; double omega = 2.0*MY_PI/values[0];
double value = value1 + value2*(1.0-cos(omega*delta*update->dt)); double value = value1 + value2*(1.0-cos(omega*delta*update->dt));
@ -3667,7 +3668,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
int Variable::group_function(char *word, char *contents, Tree **tree, int Variable::group_function(char *word, char *contents, Tree **tree,
Tree **treestack, int &ntreestack, Tree **treestack, int &ntreestack,
double *argstack, int &nargstack) double *argstack, int &nargstack, int ivar)
{ {
// word not a match to any group function // word not a match to any group function
@ -3690,7 +3691,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
int igroup = group->find(args[0]); int igroup = group->find(args[0]);
if (igroup == -1) if (igroup == -1)
error->all(FLERR,"Group ID in variable formula does not exist"); print_var_error(FLERR,"Group ID in variable formula does not exist",ivar);
// match word to group function // match word to group function
@ -3698,18 +3699,18 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
if (strcmp(word,"count") == 0) { if (strcmp(word,"count") == 0) {
if (narg == 1) value = group->count(igroup); if (narg == 1) value = group->count(igroup);
else if (narg == 2) value = group->count(igroup,region_function(args[1])); else if (narg == 2) value = group->count(igroup,region_function(args[1],ivar));
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"mass") == 0) { } else if (strcmp(word,"mass") == 0) {
if (narg == 1) value = group->mass(igroup); if (narg == 1) value = group->mass(igroup);
else if (narg == 2) value = group->mass(igroup,region_function(args[1])); else if (narg == 2) value = group->mass(igroup,region_function(args[1],ivar));
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"charge") == 0) { } else if (strcmp(word,"charge") == 0) {
if (narg == 1) value = group->charge(igroup); if (narg == 1) value = group->charge(igroup);
else if (narg == 2) value = group->charge(igroup,region_function(args[1])); else if (narg == 2) value = group->charge(igroup,region_function(args[1],ivar));
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"xcm") == 0) { } else if (strcmp(word,"xcm") == 0) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
@ -3718,14 +3719,14 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
double masstotal = group->mass(igroup); double masstotal = group->mass(igroup);
group->xcm(igroup,masstotal,xcm); group->xcm(igroup,masstotal,xcm);
} else if (narg == 3) { } else if (narg == 3) {
int iregion = region_function(args[2]); int iregion = region_function(args[2],ivar);
double masstotal = group->mass(igroup,iregion); double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion); group->xcm(igroup,masstotal,xcm,iregion);
} else error->all(FLERR,"Invalid group function in variable formula"); } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"x") == 0) value = xcm[0]; if (strcmp(args[1],"x") == 0) value = xcm[0];
else if (strcmp(args[1],"y") == 0) value = xcm[1]; else if (strcmp(args[1],"y") == 0) value = xcm[1];
else if (strcmp(args[1],"z") == 0) value = xcm[2]; else if (strcmp(args[1],"z") == 0) value = xcm[2];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"vcm") == 0) { } else if (strcmp(word,"vcm") == 0) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
@ -3734,37 +3735,37 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
double masstotal = group->mass(igroup); double masstotal = group->mass(igroup);
group->vcm(igroup,masstotal,vcm); group->vcm(igroup,masstotal,vcm);
} else if (narg == 3) { } else if (narg == 3) {
int iregion = region_function(args[2]); int iregion = region_function(args[2],ivar);
double masstotal = group->mass(igroup,iregion); double masstotal = group->mass(igroup,iregion);
group->vcm(igroup,masstotal,vcm,iregion); group->vcm(igroup,masstotal,vcm,iregion);
} else error->all(FLERR,"Invalid group function in variable formula"); } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"x") == 0) value = vcm[0]; if (strcmp(args[1],"x") == 0) value = vcm[0];
else if (strcmp(args[1],"y") == 0) value = vcm[1]; else if (strcmp(args[1],"y") == 0) value = vcm[1];
else if (strcmp(args[1],"z") == 0) value = vcm[2]; else if (strcmp(args[1],"z") == 0) value = vcm[2];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"fcm") == 0) { } else if (strcmp(word,"fcm") == 0) {
double fcm[3]; double fcm[3];
if (narg == 2) group->fcm(igroup,fcm); if (narg == 2) group->fcm(igroup,fcm);
else if (narg == 3) group->fcm(igroup,fcm,region_function(args[2])); else if (narg == 3) group->fcm(igroup,fcm,region_function(args[2],ivar));
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"x") == 0) value = fcm[0]; if (strcmp(args[1],"x") == 0) value = fcm[0];
else if (strcmp(args[1],"y") == 0) value = fcm[1]; else if (strcmp(args[1],"y") == 0) value = fcm[1];
else if (strcmp(args[1],"z") == 0) value = fcm[2]; else if (strcmp(args[1],"z") == 0) value = fcm[2];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"bound") == 0) { } else if (strcmp(word,"bound") == 0) {
double minmax[6]; double minmax[6];
if (narg == 2) group->bounds(igroup,minmax); if (narg == 2) group->bounds(igroup,minmax);
else if (narg == 3) group->bounds(igroup,minmax,region_function(args[2])); else if (narg == 3) group->bounds(igroup,minmax,region_function(args[2],ivar));
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"xmin") == 0) value = minmax[0]; if (strcmp(args[1],"xmin") == 0) value = minmax[0];
else if (strcmp(args[1],"xmax") == 0) value = minmax[1]; else if (strcmp(args[1],"xmax") == 0) value = minmax[1];
else if (strcmp(args[1],"ymin") == 0) value = minmax[2]; else if (strcmp(args[1],"ymin") == 0) value = minmax[2];
else if (strcmp(args[1],"ymax") == 0) value = minmax[3]; else if (strcmp(args[1],"ymax") == 0) value = minmax[3];
else if (strcmp(args[1],"zmin") == 0) value = minmax[4]; else if (strcmp(args[1],"zmin") == 0) value = minmax[4];
else if (strcmp(args[1],"zmax") == 0) value = minmax[5]; else if (strcmp(args[1],"zmax") == 0) value = minmax[5];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"gyration") == 0) { } else if (strcmp(word,"gyration") == 0) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
@ -3774,16 +3775,16 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
group->xcm(igroup,masstotal,xcm); group->xcm(igroup,masstotal,xcm);
value = group->gyration(igroup,masstotal,xcm); value = group->gyration(igroup,masstotal,xcm);
} else if (narg == 2) { } else if (narg == 2) {
int iregion = region_function(args[1]); int iregion = region_function(args[1],ivar);
double masstotal = group->mass(igroup,iregion); double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion); group->xcm(igroup,masstotal,xcm,iregion);
value = group->gyration(igroup,masstotal,xcm,iregion); value = group->gyration(igroup,masstotal,xcm,iregion);
} else error->all(FLERR,"Invalid group function in variable formula"); } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"ke") == 0) { } else if (strcmp(word,"ke") == 0) {
if (narg == 1) value = group->ke(igroup); if (narg == 1) value = group->ke(igroup);
else if (narg == 2) value = group->ke(igroup,region_function(args[1])); else if (narg == 2) value = group->ke(igroup,region_function(args[1],ivar));
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"angmom") == 0) { } else if (strcmp(word,"angmom") == 0) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
@ -3793,15 +3794,15 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
group->xcm(igroup,masstotal,xcm); group->xcm(igroup,masstotal,xcm);
group->angmom(igroup,xcm,lmom); group->angmom(igroup,xcm,lmom);
} else if (narg == 3) { } else if (narg == 3) {
int iregion = region_function(args[2]); int iregion = region_function(args[2],ivar);
double masstotal = group->mass(igroup,iregion); double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion); group->xcm(igroup,masstotal,xcm,iregion);
group->angmom(igroup,xcm,lmom,iregion); group->angmom(igroup,xcm,lmom,iregion);
} else error->all(FLERR,"Invalid group function in variable formula"); } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"x") == 0) value = lmom[0]; if (strcmp(args[1],"x") == 0) value = lmom[0];
else if (strcmp(args[1],"y") == 0) value = lmom[1]; else if (strcmp(args[1],"y") == 0) value = lmom[1];
else if (strcmp(args[1],"z") == 0) value = lmom[2]; else if (strcmp(args[1],"z") == 0) value = lmom[2];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"torque") == 0) { } else if (strcmp(word,"torque") == 0) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
@ -3811,15 +3812,15 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
group->xcm(igroup,masstotal,xcm); group->xcm(igroup,masstotal,xcm);
group->torque(igroup,xcm,tq); group->torque(igroup,xcm,tq);
} else if (narg == 3) { } else if (narg == 3) {
int iregion = region_function(args[2]); int iregion = region_function(args[2],ivar);
double masstotal = group->mass(igroup,iregion); double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion); group->xcm(igroup,masstotal,xcm,iregion);
group->torque(igroup,xcm,tq,iregion); group->torque(igroup,xcm,tq,iregion);
} else error->all(FLERR,"Invalid group function in variable formula"); } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"x") == 0) value = tq[0]; if (strcmp(args[1],"x") == 0) value = tq[0];
else if (strcmp(args[1],"y") == 0) value = tq[1]; else if (strcmp(args[1],"y") == 0) value = tq[1];
else if (strcmp(args[1],"z") == 0) value = tq[2]; else if (strcmp(args[1],"z") == 0) value = tq[2];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"inertia") == 0) { } else if (strcmp(word,"inertia") == 0) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
@ -3829,18 +3830,18 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
group->xcm(igroup,masstotal,xcm); group->xcm(igroup,masstotal,xcm);
group->inertia(igroup,xcm,inertia); group->inertia(igroup,xcm,inertia);
} else if (narg == 3) { } else if (narg == 3) {
int iregion = region_function(args[2]); int iregion = region_function(args[2],ivar);
double masstotal = group->mass(igroup,iregion); double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion); group->xcm(igroup,masstotal,xcm,iregion);
group->inertia(igroup,xcm,inertia,iregion); group->inertia(igroup,xcm,inertia,iregion);
} else error->all(FLERR,"Invalid group function in variable formula"); } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"xx") == 0) value = inertia[0][0]; if (strcmp(args[1],"xx") == 0) value = inertia[0][0];
else if (strcmp(args[1],"yy") == 0) value = inertia[1][1]; else if (strcmp(args[1],"yy") == 0) value = inertia[1][1];
else if (strcmp(args[1],"zz") == 0) value = inertia[2][2]; else if (strcmp(args[1],"zz") == 0) value = inertia[2][2];
else if (strcmp(args[1],"xy") == 0) value = inertia[0][1]; else if (strcmp(args[1],"xy") == 0) value = inertia[0][1];
else if (strcmp(args[1],"yz") == 0) value = inertia[1][2]; else if (strcmp(args[1],"yz") == 0) value = inertia[1][2];
else if (strcmp(args[1],"xz") == 0) value = inertia[0][2]; else if (strcmp(args[1],"xz") == 0) value = inertia[0][2];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} else if (strcmp(word,"omega") == 0) { } else if (strcmp(word,"omega") == 0) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
@ -3852,17 +3853,17 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
group->inertia(igroup,xcm,inertia); group->inertia(igroup,xcm,inertia);
group->omega(angmom,inertia,omega); group->omega(angmom,inertia,omega);
} else if (narg == 3) { } else if (narg == 3) {
int iregion = region_function(args[2]); int iregion = region_function(args[2],ivar);
double masstotal = group->mass(igroup,iregion); double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion); group->xcm(igroup,masstotal,xcm,iregion);
group->angmom(igroup,xcm,angmom,iregion); group->angmom(igroup,xcm,angmom,iregion);
group->inertia(igroup,xcm,inertia,iregion); group->inertia(igroup,xcm,inertia,iregion);
group->omega(angmom,inertia,omega); group->omega(angmom,inertia,omega);
} else error->all(FLERR,"Invalid group function in variable formula"); } else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
if (strcmp(args[1],"x") == 0) value = omega[0]; if (strcmp(args[1],"x") == 0) value = omega[0];
else if (strcmp(args[1],"y") == 0) value = omega[1]; else if (strcmp(args[1],"y") == 0) value = omega[1];
else if (strcmp(args[1],"z") == 0) value = omega[2]; else if (strcmp(args[1],"z") == 0) value = omega[2];
else error->all(FLERR,"Invalid group function in variable formula"); else print_var_error(FLERR,"Invalid group function in variable formula",ivar);
} }
// delete stored args // delete stored args
@ -3885,11 +3886,11 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int Variable::region_function(char *id) int Variable::region_function(char *id, int ivar)
{ {
int iregion = domain->find_region(id); int iregion = domain->find_region(id);
if (iregion == -1) if (iregion == -1)
error->all(FLERR,"Region ID in variable formula does not exist"); print_var_error(FLERR,"Region ID in variable formula does not exist",ivar);
// init region in case sub-regions have been deleted // init region in case sub-regions have been deleted
@ -3911,7 +3912,7 @@ int Variable::region_function(char *id)
int Variable::special_function(char *word, char *contents, Tree **tree, int Variable::special_function(char *word, char *contents, Tree **tree,
Tree **treestack, int &ntreestack, Tree **treestack, int &ntreestack,
double *argstack, int &nargstack) double *argstack, int &nargstack, int ivar)
{ {
double value,xvalue,sx,sy,sxx,sxy; double value,xvalue,sx,sy,sxx,sxy;
@ -3946,7 +3947,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
else if (strcmp(word,"slope") == 0) method = SLOPE; else if (strcmp(word,"slope") == 0) method = SLOPE;
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid special function in variable formula"); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
Compute *compute = NULL; Compute *compute = NULL;
Fix *fix = NULL; Fix *fix = NULL;
@ -3974,8 +3975,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (index == 0 && compute->vector_flag) { if (index == 0 && compute->vector_flag) {
if (update->whichflag == 0) { if (update->whichflag == 0) {
if (compute->invoked_vector != update->ntimestep) if (compute->invoked_vector != update->ntimestep)
error->all(FLERR, print_var_error(FLERR,"Compute used in variable between runs "
"Compute used in variable between runs is not current"); "is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_VECTOR)) { } else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
compute->compute_vector(); compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR; compute->invoked_flag |= INVOKED_VECTOR;
@ -3984,19 +3985,19 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
nstride = 1; nstride = 1;
} else if (index && compute->array_flag) { } else if (index && compute->array_flag) {
if (index > compute->size_array_cols) if (index > compute->size_array_cols)
error->all(FLERR,"Variable formula compute array " print_var_error(FLERR,"Variable formula compute array "
"is accessed out-of-range"); "is accessed out-of-range",ivar);
if (update->whichflag == 0) { if (update->whichflag == 0) {
if (compute->invoked_array != update->ntimestep) if (compute->invoked_array != update->ntimestep)
error->all(FLERR, print_var_error(FLERR,"Compute used in variable between runs "
"Compute used in variable between runs is not current"); "is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_ARRAY)) { } else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
compute->compute_array(); compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY; compute->invoked_flag |= INVOKED_ARRAY;
} }
nvec = compute->size_array_rows; nvec = compute->size_array_rows;
nstride = compute->size_array_cols; nstride = compute->size_array_cols;
} else error->all(FLERR,"Mismatched compute in variable formula"); } else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
// argument is fix // argument is fix
@ -4009,22 +4010,22 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else index = 0; } else index = 0;
int ifix = modify->find_fix(&args[0][2]); int ifix = modify->find_fix(&args[0][2]);
if (ifix < 0) error->all(FLERR,"Invalid fix ID in variable formula"); if (ifix < 0) print_var_error(FLERR,"Invalid fix ID in variable formula",ivar);
fix = modify->fix[ifix]; fix = modify->fix[ifix];
if (index == 0 && fix->vector_flag) { if (index == 0 && fix->vector_flag) {
if (update->whichflag > 0 && update->ntimestep % fix->global_freq) if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
error->all(FLERR,"Fix in variable not computed at compatible time"); print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
nvec = fix->size_vector; nvec = fix->size_vector;
nstride = 1; nstride = 1;
} else if (index && fix->array_flag) { } else if (index && fix->array_flag) {
if (index > fix->size_array_cols) if (index > fix->size_array_cols)
error->all(FLERR, print_var_error(FLERR,"Variable formula fix array "
"Variable formula fix array is accessed out-of-range"); "is accessed out-of-range",ivar);
if (update->whichflag > 0 && update->ntimestep % fix->global_freq) if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
error->all(FLERR,"Fix in variable not computed at compatible time"); print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
nvec = fix->size_array_rows; nvec = fix->size_array_rows;
nstride = fix->size_array_cols; nstride = fix->size_array_cols;
} else error->all(FLERR,"Mismatched fix in variable formula"); } else print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
// argument is vector-style variable // argument is vector-style variable
@ -4037,21 +4038,21 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else index = 0; } else index = 0;
if (index) if (index)
error->all(FLERR,"Invalid special function in variable formula"); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
ivar = find(&args[0][2]); ivar = find(&args[0][2]);
if (ivar < 0) if (ivar < 0)
error->all(FLERR,"Invalid special function in variable formula"); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
if (style[ivar] != VECTOR) if (style[ivar] != VECTOR)
error->all(FLERR, print_var_error(FLERR,"Mis-matched special function variable "
"Mis-matched special function variable in variable formula"); "in variable formula",ivar);
if (eval_in_progress[ivar]) if (eval_in_progress[ivar])
error->all(FLERR,"Variable has circular dependency"); print_var_error(FLERR,"Variable has circular dependency",ivar);
double *vec; double *vec;
nvec = compute_vector(ivar,&vec); nvec = compute_vector(ivar,&vec);
nstride = 1; nstride = 1;
} else error->all(FLERR,"Invalid special function in variable formula"); } else print_var_error(FLERR,"Invalid special function in variable formula",ivar);
value = 0.0; value = 0.0;
if (method == SLOPE) sx = sy = sxx = sxy = 0.0; if (method == SLOPE) sx = sy = sxx = sxy = 0.0;
@ -4158,13 +4159,13 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"gmask") == 0) { } else if (strcmp(word,"gmask") == 0) {
if (tree == NULL) if (tree == NULL)
error->all(FLERR,"Gmask function in equal-style variable formula"); print_var_error(FLERR,"Gmask function in equal-style variable formula",ivar);
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid special function in variable formula"); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
int igroup = group->find(args[0]); int igroup = group->find(args[0]);
if (igroup == -1) if (igroup == -1)
error->all(FLERR,"Group ID in variable formula does not exist"); print_var_error(FLERR,"Group ID in variable formula does not exist",ivar);
Tree *newtree = new Tree(); Tree *newtree = new Tree();
newtree->type = GMASK; newtree->type = GMASK;
@ -4175,11 +4176,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"rmask") == 0) { } else if (strcmp(word,"rmask") == 0) {
if (tree == NULL) if (tree == NULL)
error->all(FLERR,"Rmask function in equal-style variable formula"); print_var_error(FLERR,"Rmask function in equal-style variable formula",ivar);
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid special function in variable formula"); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
int iregion = region_function(args[0]); int iregion = region_function(args[0],ivar);
domain->regions[iregion]->prematch(); domain->regions[iregion]->prematch();
Tree *newtree = new Tree(); Tree *newtree = new Tree();
@ -4191,14 +4192,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"grmask") == 0) { } else if (strcmp(word,"grmask") == 0) {
if (tree == NULL) if (tree == NULL)
error->all(FLERR,"Grmask function in equal-style variable formula"); print_var_error(FLERR,"Grmask function in equal-style variable formula",ivar);
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid special function in variable formula"); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
int igroup = group->find(args[0]); int igroup = group->find(args[0]);
if (igroup == -1) if (igroup == -1)
error->all(FLERR,"Group ID in variable formula does not exist"); print_var_error(FLERR,"Group ID in variable formula does not exist",ivar);
int iregion = region_function(args[1]); int iregion = region_function(args[1],ivar);
domain->regions[iregion]->prematch(); domain->regions[iregion]->prematch();
Tree *newtree = new Tree(); Tree *newtree = new Tree();
@ -4213,11 +4214,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"next") == 0) { } else if (strcmp(word,"next") == 0) {
if (narg != 1) if (narg != 1)
error->all(FLERR,"Invalid special function in variable formula"); print_var_error(FLERR,"Invalid special function in variable formula",ivar);
int ivar = find(args[0]); int ivar = find(args[0]);
if (ivar < 0) if (ivar < 0)
error->all(FLERR,"Variable ID in variable formula does not exist"); print_var_error(FLERR,"Variable ID in variable formula does not exist",ivar);
// SCALARFILE has single current value, read next one // SCALARFILE has single current value, read next one
// save value in tree or on argstack // save value in tree or on argstack
@ -4242,7 +4243,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else if (style[ivar] == ATOMFILE) { } else if (style[ivar] == ATOMFILE) {
if (tree == NULL) if (tree == NULL)
error->all(FLERR,"Atomfile variable in equal-style variable formula"); print_var_error(FLERR,"Atomfile variable in equal-style variable formula",ivar);
double *result; double *result;
memory->create(result,atom->nlocal,"variable:result"); memory->create(result,atom->nlocal,"variable:result");
@ -4260,11 +4261,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
newtree->nextra = 0; newtree->nextra = 0;
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
} else error->all(FLERR,"Invalid variable style in special function next"); } else print_var_error(FLERR,"Invalid variable style in special function next",ivar);
} else if (strcmp(word,"is_active") == 0) { } else if (strcmp(word,"is_active") == 0) {
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid is_active() function in variable formula"); print_var_error(FLERR,"Invalid is_active() function in variable formula",ivar);
Info info(lmp); Info info(lmp);
value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0; value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0;
@ -4282,7 +4283,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"is_available") == 0) { } else if (strcmp(word,"is_available") == 0) {
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid is_available() function in variable formula"); print_var_error(FLERR,"Invalid is_available() function in variable formula",ivar);
Info info(lmp); Info info(lmp);
value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0; value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0;
@ -4300,7 +4301,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
} else if (strcmp(word,"is_defined") == 0) { } else if (strcmp(word,"is_defined") == 0) {
if (narg != 2) if (narg != 2)
error->all(FLERR,"Invalid is_defined() function in variable formula"); print_var_error(FLERR,"Invalid is_defined() function in variable formula",ivar);
Info info(lmp); Info info(lmp);
value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0; value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0;
@ -4663,7 +4664,7 @@ double Variable::evaluate_boolean(char *str)
expect = OP; expect = OP;
char *contents; char *contents;
i = find_matching_paren(str,i,contents); i = find_matching_paren(str,i,contents,-1);
i++; i++;
// evaluate contents and push on stack // evaluate contents and push on stack

14
src/variable.h
View File

@ -97,18 +97,20 @@ class Variable : protected Pointers {
void remove(int); void remove(int);
void grow(); void grow();
void copy(int, char **, char **); void copy(int, char **, char **);
double evaluate(char *, Tree **, int ivar=-1); double evaluate(char *, Tree **, int);
double collapse_tree(Tree *); double collapse_tree(Tree *);
double eval_tree(Tree *, int); double eval_tree(Tree *, int);
int size_tree_vector(Tree *); int size_tree_vector(Tree *);
int compare_tree_vector(int, int); int compare_tree_vector(int, int);
void free_tree(Tree *); void free_tree(Tree *);
int find_matching_paren(char *, int, char *&, int ivar=-1); int find_matching_paren(char *, int, char *&, int);
int math_function(char *, char *, Tree **, Tree **, int &, double *, int &); int math_function(char *, char *, Tree **, Tree **,
int group_function(char *, char *, Tree **, Tree **, int &, double *, int &); int &, double *, int &, int);
int region_function(char *); int group_function(char *, char *, Tree **, Tree **,
int &, double *, int &, int);
int region_function(char *, int);
int special_function(char *, char *, Tree **, Tree **, int special_function(char *, char *, Tree **, Tree **,
int &, double *, int &); int &, double *, int &, int);
void peratom2global(int, char *, double *, int, tagint, void peratom2global(int, char *, double *, int, tagint,
Tree **, Tree **, int &, double *, int &); Tree **, Tree **, int &, double *, int &);
int is_atom_vector(char *); int is_atom_vector(char *);