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1022815b1b063e387d61fcf6219c6e5146a95f4d
lammps/src/variable.cpp

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "ctype.h"
#include "unistd.h"
#include "variable.h"
#include "universe.h"
#include "atom.h"
#include "update.h"
#include "group.h"
#include "domain.h"
#include "modify.h"
#include "compute.h"
#include "fix.h"
#include "output.h"
#include "thermo.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define VARDELTA 4
#define MAXLEVEL 4
enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM};
enum{ARG,OP};
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
SQRT,EXP,LN,VALUE,ATOMARRAY,TYPEARRAY};
#define INVOKED_SCALAR 1 // same as in computes
#define INVOKED_VECTOR 2
#define INVOKED_PERATOM 4
/* ---------------------------------------------------------------------- */
Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
{
MPI_Comm_rank(world,&me);
nvar = maxvar = 0;
names = NULL;
style = NULL;
num = NULL;
index = NULL;
data = NULL;
precedence[DONE] = 0;
precedence[ADD] = precedence[SUBTRACT] = 1;
precedence[MULTIPLY] = precedence[DIVIDE] = 2;
precedence[CARAT] = 3;
precedence[UNARY] = 4;
}
/* ---------------------------------------------------------------------- */
Variable::~Variable()
{
for (int i = 0; i < nvar; i++) {
delete [] names[i];
for (int j = 0; j < num[i]; j++) delete [] data[i][j];
delete [] data[i];
}
memory->sfree(names);
memory->sfree(style);
memory->sfree(num);
memory->sfree(index);
memory->sfree(data);
}
/* ----------------------------------------------------------------------
called by variable command in input script
------------------------------------------------------------------------- */
void Variable::set(int narg, char **arg)
{
if (narg < 3) error->all("Illegal variable command");
// if var already exists, just skip, except EQUAL and ATOM vars
if (find(arg[0]) >= 0 &&
strcmp(arg[1],"equal") != 0 && strcmp(arg[1],"atom") != 0) return;
// make space for new variable
if (nvar == maxvar) {
maxvar += VARDELTA;
names = (char **)
memory->srealloc(names,maxvar*sizeof(char *),"var:names");
style = (int *) memory->srealloc(style,maxvar*sizeof(int),"var:style");
num = (int *) memory->srealloc(num,maxvar*sizeof(int),"var:num");
index = (int *) memory->srealloc(index,maxvar*sizeof(int),"var:index");
data = (char ***)
memory->srealloc(data,maxvar*sizeof(char **),"var:data");
}
// INDEX
// num = listed args, index = 1st value, data = copied args
if (strcmp(arg[1],"index") == 0) {
style[nvar] = INDEX;
num[nvar] = narg - 2;
index[nvar] = 0;
data[nvar] = new char*[num[nvar]];
copy(num[nvar],&arg[2],data[nvar]);
// LOOP
// num = N, index = 1st value, data = list of NULLS since never used
} else if (strcmp(arg[1],"loop") == 0) {
if (narg != 3) error->all("Illegal variable command");
style[nvar] = LOOP;
num[nvar] = atoi(arg[2]);
index[nvar] = 0;
data[nvar] = new char*[num[nvar]];
for (int i = 0; i < num[nvar]; i++) data[nvar][i] = NULL;
// EQUAL
// remove pre-existing var if also style EQUAL (allows it to be reset)
// num = 2, index = 1st value
// data = 2 values, 1st is string to eval, 2nd is filled on retrieval
} else if (strcmp(arg[1],"equal") == 0) {
if (narg != 3) error->all("Illegal variable command");
if (find(arg[0]) >= 0) {
if (style[find(arg[0])] != EQUAL)
error->all("Cannot redefine variable as a different style");
remove(find(arg[0]));
}
style[nvar] = EQUAL;
num[nvar] = 2;
index[nvar] = 0;
data[nvar] = new char*[num[nvar]];
copy(1,&arg[2],data[nvar]);
data[nvar][1] = NULL;
// WORLD
// num = listed args, index = partition this proc is in, data = copied args
// error check that num = # of worlds in universe
} else if (strcmp(arg[1],"world") == 0) {
style[nvar] = WORLD;
num[nvar] = narg - 2;
if (num[nvar] != universe->nworlds)
error->all("World variable count doesn't match # of partitions");
index[nvar] = universe->iworld;
data[nvar] = new char*[num[nvar]];
copy(num[nvar],&arg[2],data[nvar]);
// UNIVERSE and ULOOP
// for UNIVERSE: num = listed args, data = copied args
// for ULOOP: num = N, data = list of NULLS since never used
// index = partition this proc is in
// universe proc 0 creates lock file
// error check that all other universe/uloop variables are same length
} else if (strcmp(arg[1],"universe") == 0 || strcmp(arg[1],"uloop") == 0) {
if (strcmp(arg[1],"universe") == 0) {
style[nvar] = UNIVERSE;
num[nvar] = narg - 2;
data[nvar] = new char*[num[nvar]];
copy(num[nvar],&arg[2],data[nvar]);
} else {
if (narg != 3) error->all("Illegal variable command");
style[nvar] = ULOOP;
num[nvar] = atoi(arg[2]);
data[nvar] = new char*[num[nvar]];
for (int i = 0; i < num[nvar]; i++) data[nvar][i] = NULL;
}
if (num[nvar] < universe->nworlds)
error->all("Universe/uloop variable count < # of partitions");
index[nvar] = universe->iworld;
if (universe->me == 0) {
FILE *fp = fopen("tmp.lammps.variable","w");
fprintf(fp,"%d\n",universe->nworlds);
fclose(fp);
}
for (int jvar = 0; jvar < nvar; jvar++)
if (num[jvar] && (style[jvar] == UNIVERSE || style[jvar] == ULOOP) &&
num[nvar] != num[jvar])
error->all("All universe/uloop variables must have same # of values");
if (me == 0) {
if (universe->uscreen)
fprintf(universe->uscreen,
"Initial ${%s} setting: value %d on partition %d\n",
arg[0],index[nvar]+1,universe->iworld);
if (universe->ulogfile)
fprintf(universe->ulogfile,
"Initial ${%s} setting: value %d on partition %d\n",
arg[0],index[nvar]+1,universe->iworld);
}
// ATOM
// remove pre-existing var if also style ATOM (allows it to be reset)
// num = 1, index = 1st value
// data = 1 value, string to eval
} else if (strcmp(arg[1],"atom") == 0) {
if (narg != 3) error->all("Illegal variable command");
if (find(arg[0]) >= 0) {
if (style[find(arg[0])] != ATOM)
error->all("Cannot redefine variable as a different style");
remove(find(arg[0]));
}
style[nvar] = ATOM;
num[nvar] = 1;
index[nvar] = 0;
data[nvar] = new char*[num[nvar]];
copy(1,&arg[2],data[nvar]);
} else error->all("Illegal variable command");
// set name of variable
// must come at end, since EQUAL/ATOM reset may have removed name
// name must be all alphanumeric chars or underscores
int n = strlen(arg[0]) + 1;
names[nvar] = new char[n];
strcpy(names[nvar],arg[0]);
for (int i = 0; i < n-1; i++)
if (!isalnum(names[nvar][i]) && names[nvar][i] != '_')
error->all("Variable name must be alphanumeric or underscore characters");
nvar++;
}
/* ----------------------------------------------------------------------
single-value INDEX variable created by command-line argument
------------------------------------------------------------------------- */
void Variable::set(char *name, char *value)
{
char **newarg = new char*[3];
newarg[0] = name;
newarg[1] = (char *) "index";
newarg[2] = value;
set(3,newarg);
delete [] newarg;
}
/* ----------------------------------------------------------------------
increment variable(s)
return 0 if OK if successfully incremented
return 1 if any variable is exhausted, free the variable to allow re-use
------------------------------------------------------------------------- */
int Variable::next(int narg, char **arg)
{
int ivar;
if (narg == 0) error->all("Illegal next command");
// check that variables exist and are all the same style
// exception: UNIVERSE and ULOOP variables can be mixed in same next command
for (int iarg = 0; iarg < narg; iarg++) {
ivar = find(arg[iarg]);
if (ivar == -1) error->all("Invalid variable in next command");
if (style[ivar] == ULOOP && style[find(arg[0])] == UNIVERSE) continue;
else if (style[ivar] == UNIVERSE && style[find(arg[0])] == ULOOP) continue;
else if (style[ivar] != style[find(arg[0])])
error->all("All variables in next command must be same style");
}
// invalid styles EQUAL or WORLD or ATOM
int istyle = style[find(arg[0])];
if (istyle == EQUAL || istyle == WORLD || istyle == ATOM)
error->all("Invalid variable style with next command");
// increment all variables in list
// if any variable is exhausted, set flag = 1 and remove var to allow re-use
int flag = 0;
if (istyle == INDEX || istyle == LOOP) {
for (int iarg = 0; iarg < narg; iarg++) {
ivar = find(arg[iarg]);
index[ivar]++;
if (index[ivar] >= num[ivar]) {
flag = 1;
remove(ivar);
}
}
} else if (istyle == UNIVERSE || istyle == ULOOP) {
// wait until lock file can be created and owned by proc 0 of this world
// read next available index and Bcast it within my world
// set all variables in list to nextindex
int nextindex;
if (me == 0) {
while (1) {
if (!rename("tmp.lammps.variable","tmp.lammps.variable.lock")) break;
usleep(100000);
}
FILE *fp = fopen("tmp.lammps.variable.lock","r");
fscanf(fp,"%d",&nextindex);
fclose(fp);
fp = fopen("tmp.lammps.variable.lock","w");
fprintf(fp,"%d\n",nextindex+1);
fclose(fp);
rename("tmp.lammps.variable.lock","tmp.lammps.variable");
if (universe->uscreen)
fprintf(universe->uscreen,
"Increment via next: value %d on partition %d\n",
nextindex+1,universe->iworld);
if (universe->ulogfile)
fprintf(universe->ulogfile,
"Increment via next: value %d on partition %d\n",
nextindex+1,universe->iworld);
}
MPI_Bcast(&nextindex,1,MPI_INT,0,world);
for (int iarg = 0; iarg < narg; iarg++) {
ivar = find(arg[iarg]);
index[ivar] = nextindex;
if (index[ivar] >= num[ivar]) {
flag = 1;
remove(ivar);
}
}
}
return flag;
}
/* ----------------------------------------------------------------------
return ptr to the data text associated with a variable
if EQUAL var, evaluates variable and puts result in str
return NULL if no variable or index is bad, caller must respond
------------------------------------------------------------------------- */
char *Variable::retrieve(char *name)
{
int ivar = find(name);
if (ivar == -1) return NULL;
if (index[ivar] >= num[ivar]) return NULL;
char *str;
if (style[ivar] == INDEX || style[ivar] == WORLD ||
style[ivar] == UNIVERSE) {
str = data[ivar][index[ivar]];
} else if (style[ivar] == LOOP || style[ivar] == ULOOP) {
char *value = new char[16];
sprintf(value,"%d",index[ivar]+1);
int n = strlen(value) + 1;
if (data[ivar][0]) delete [] data[ivar][0];
data[ivar][0] = new char[n];
strcpy(data[ivar][0],value);
delete [] value;
str = data[ivar][0];
} else if (style[ivar] == EQUAL) {
char result[32];
double answer = evaluate(data[ivar][0],NULL);
sprintf(result,"%.10g",answer);
int n = strlen(result) + 1;
if (data[ivar][1]) delete [] data[ivar][1];
data[ivar][1] = new char[n];
strcpy(data[ivar][1],result);
str = data[ivar][1];
} else if (style[ivar] == ATOM) return NULL;
return str;
}
/* ----------------------------------------------------------------------
return result of equal-style variable evaluation
------------------------------------------------------------------------- */
double Variable::compute_equal(int ivar)
{
return evaluate(data[ivar][0],NULL);
}
/* ----------------------------------------------------------------------
compute result of atom-style variable evaluation
stride used since result may not be contiguous memory locs
if sumflag, add variable values to existing result
------------------------------------------------------------------------- */
void Variable::compute_atom(int ivar, int igroup,
double *result, int stride, int sumflag)
{
Tree *tree;
double tmp = evaluate(data[ivar][0],&tree);
int groupbit = group->bitmask[igroup];
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (sumflag == 0) {
int m = 0;
for (int i = 0; i < nlocal; i++) {
if (mask[i] && groupbit) result[m] = eval_tree(tree,i);
else result[m] = 0.0;
m += stride;
}
} else {
int m = 0;
for (int i = 0; i < nlocal; i++) {
if (mask[i] && groupbit) result[m] += eval_tree(tree,i);
m += stride;
}
}
free_tree(tree);
}
/* ----------------------------------------------------------------------
search for name in list of variables names
return index or -1 if not found
------------------------------------------------------------------------- */
int Variable::find(char *name)
{
for (int i = 0; i < nvar; i++)
if (strcmp(name,names[i]) == 0) return i;
return -1;
}
/* ----------------------------------------------------------------------
return 1 if variable is EQUAL style, 0 if not
------------------------------------------------------------------------- */
int Variable::equalstyle(int ivar)
{
if (style[ivar] == EQUAL) return 1;
return 0;
}
/* ----------------------------------------------------------------------
return 1 if variable is ATOM style, 0 if not
------------------------------------------------------------------------- */
int Variable::atomstyle(int ivar)
{
if (style[ivar] == ATOM) return 1;
return 0;
}
/* ----------------------------------------------------------------------
remove Nth variable from list and compact list
------------------------------------------------------------------------- */
void Variable::remove(int n)
{
delete [] names[n];
for (int i = 0; i < num[n]; i++) delete [] data[n][i];
delete [] data[n];
for (int i = n+1; i < nvar; i++) {
names[i-1] = names[i];
style[i-1] = style[i];
num[i-1] = num[i];
index[i-1] = index[i];
data[i-1] = data[i];
}
nvar--;
}
/* ----------------------------------------------------------------------
copy narg strings from **from to **to
------------------------------------------------------------------------- */
void Variable::copy(int narg, char **from, char **to)
{
int n;
for (int i = 0; i < narg; i++) {
n = strlen(from[i]) + 1;
to[i] = new char[n];
strcpy(to[i],from[i]);
}
}
/* ----------------------------------------------------------------------
recursive evaluation of a string str
string is a equal-style or atom-style formula containing one or more items:
number = 0.0, -5.45, 2.8e-4, ...
thermo keyword = ke, vol, atoms, ...
math operation = (),-x,x+y,x-y,x*y,x/y,x^y,sqrt(x),exp(x),ln(x)
group function = count(group), mass(group), xcm(group,x), ...
atom value = x[123], y[3], vx[34], ...
atom vector = x[], y[], vx[], ...
compute = c_ID, c_ID[2], c_ID[], c_ID[][2], c_ID[N], c_ID[N][2]
fix = f_ID, f_ID[2], f_ID[], f_ID[][2], f_ID[N], f_ID[N][2]
variable = v_name, v_name[], v_name[N]
if tree ptr passed in, return ptr to parse tree created for formula
if no tree ptr passed in, return value of string as double
------------------------------------------------------------------------- */
double Variable::evaluate(char *str, Tree **tree)
{
int op,opprevious;
double value1,value2;
char onechar;
double argstack[MAXLEVEL];
Tree *treestack[MAXLEVEL];
int opstack[MAXLEVEL];
int nargstack = 0;
int ntreestack = 0;
int nopstack = 0;
int i = 0;
int expect = ARG;
while (1) {
onechar = str[i];
// whitespace: just skip
if (isspace(onechar)) i++;
// ----------------
// parentheses: recursively evaluate contents of parens
// ----------------
else if (onechar == '(') {
if (expect == OP) error->all("Invalid syntax in variable formula");
expect = OP;
char *contents;
i = find_matching_paren(str,i,contents);
i++;
// evaluate contents and push on stack
if (tree) {
Tree *newtree;
double tmp = evaluate(contents,&newtree);
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = evaluate(contents,NULL);
delete [] contents;
// ----------------
// number: push value onto stack
// ----------------
} else if (isdigit(onechar) || onechar == '.') {
if (expect == OP) error->all("Invalid syntax in variable formula");
expect = OP;
// istop = end of number, including scientific notation
int istart = i;
int istop = istart + strspn(&str[i],"0123456789eE.-") - 1;
while (str[istop] == '-') istop--;
i = istop + 1;
int n = istop - istart + 1;
char *number = new char[n+1];
strncpy(number,&str[istart],n);
number[n] = '\0';
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = atof(number);
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = atof(number);
delete [] number;
// ----------------
// letter: c_ID, f_ID, v_name, exp(), xcm(,), x[234], x[], vol
// ----------------
} else if (islower(onechar)) {
if (expect == OP) error->all("Invalid syntax in variable formula");
expect = OP;
// istop = end of word
// word = all alphanumeric or underscore
int istart = i;
while (isalnum(str[i]) || str[i] == '_') i++;
int istop = i-1;
int n = istop - istart + 1;
char *word = new char[n+1];
strncpy(word,&str[istart],n);
word[n] = '\0';
// ----------------
// compute
// ----------------
if (strncmp(word,"c_",2) == 0) {
n = strlen(word) - 2 + 1;
char *id = new char[n];
strcpy(id,&word[2]);
if (update->first_update == 0)
error->all("Compute in variable formula before initial run");
int icompute = modify->find_compute(id);
if (icompute < 0) error->all("Invalid compute ID in variable formula");
Compute *compute = modify->compute[icompute];
delete [] id;
// parse zero or one or two trailing brackets
// point i beyond last bracket
// nbracket = # of bracket pairs
// index1,index2 = int inside each bracket pair, 0 if empty
int nbracket,index1,index2;
if (str[i] != '[') nbracket = 0;
else {
nbracket = 1;
i = int_between_brackets(str,i,index1,1);
i++;
if (str[i] == '[') {
nbracket = 2;
i = int_between_brackets(str,i,index2,0);
i++;
}
}
// c_ID = global scalar
if (nbracket == 0 && compute->scalar_flag) {
if (!(compute->invoked & INVOKED_SCALAR))
value1 = compute->compute_scalar();
else value1 = compute->scalar;
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
// c_ID[2] = global vector
} else if (nbracket == 1 && index1 > 0 && compute->vector_flag) {
if (index1 > compute->size_vector)
error->all("Compute vector in variable formula is too small");
if (!(compute->invoked & INVOKED_VECTOR)) compute->compute_vector();
value1 = compute->vector[index1-1];
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
// c_ID[] = per-atom scalar
} else if (nbracket == 1 && index1 == 0 &&
compute->peratom_flag && compute->size_peratom == 0) {
if (tree == NULL)
error->all("Per-atom compute in equal-style variable formula");
if (!(compute->invoked & INVOKED_PERATOM))
compute->compute_peratom();
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->array = compute->scalar_atom;
newtree->nstride = 1;
treestack[ntreestack++] = newtree;
// c_ID[N] = global value from per-atom scalar
} else if (nbracket == 1 && index1 > 0 &&
compute->peratom_flag && compute->size_peratom == 0) {
if (!(compute->invoked & INVOKED_PERATOM))
compute->compute_peratom();
peratom2global(1,NULL,compute->scalar_atom,1,index1,
tree,treestack,ntreestack,argstack,nargstack);
// c_ID[][2] = per-atom vector
} else if (nbracket == 2 && index1 == 0 && index2 > 0 &&
compute->peratom_flag) {
if (tree == NULL)
error->all("Per-atom compute in equal-style variable formula");
if (index2 > compute->size_peratom)
error->all("Compute vector in variable formula is too small");
if (!(compute->invoked & INVOKED_PERATOM))
compute->compute_peratom();
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->array = &compute->vector_atom[0][index2-1];
newtree->nstride = compute->size_peratom;
treestack[ntreestack++] = newtree;
// c_ID[N][2] = global value from per-atom vector
} else if (nbracket == 2 && index1 > 0 && index2 > 0 &&
compute->peratom_flag) {
if (index2 > compute->size_peratom)
error->all("Compute vector in variable formula is too small");
if (!(compute->invoked & INVOKED_PERATOM))
compute->compute_peratom();
peratom2global(1,NULL,&compute->vector_atom[0][index2-1],
compute->size_peratom,index1,
tree,treestack,ntreestack,argstack,nargstack);
} else error->all("Mismatched compute in variable formula");
// ----------------
// fix
// ----------------
} else if (strncmp(word,"f_",2) == 0) {
n = strlen(word) - 2 + 1;
char *id = new char[n];
strcpy(id,&word[2]);
if (update->first_update == 0)
error->all("Fix in variable formula before initial run");
int ifix = modify->find_fix(id);
if (ifix < 0) error->all("Invalid fix ID in variable formula");
Fix *fix = modify->fix[ifix];
delete [] id;
// parse zero or one or two trailing brackets
// point i beyond last bracket
// nbracket = # of bracket pairs
// index1,index2 = int inside each bracket pair, 0 if empty
int nbracket,index1,index2;
if (str[i] != '[') nbracket = 0;
else {
nbracket = 1;
i = int_between_brackets(str,i,index1,1);
i++;
if (str[i] == '[') {
nbracket = 2;
i = int_between_brackets(str,i,index2,0);
i++;
}
}
// f_ID = global scalar
if (nbracket == 0 && fix->scalar_flag) {
if (update->ntimestep % fix->scalar_vector_freq)
error->all("Fix in variable not computed at compatible time");
value1 = fix->compute_scalar();
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
// f_ID[2] = global vector
} else if (nbracket == 1 && index1 > 0 && fix->vector_flag) {
if (index1 > fix->size_vector)
error->all("Fix vector in variable formula is too small");
if (update->ntimestep % fix->scalar_vector_freq)
error->all("Fix in variable not computed at compatible time");
value1 = fix->compute_vector(index1-1);
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
// f_ID[] = per-atom scalar
} else if (nbracket == 1 && index1 == 0 &&
fix->peratom_flag && fix->size_peratom == 0) {
if (tree == NULL)
error->all("Per-atom fix in equal-style variable formula");
if (update->ntimestep % fix->peratom_freq)
error->all("Fix in variable not computed at compatible time");
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->array = fix->scalar_atom;
newtree->nstride = 1;
treestack[ntreestack++] = newtree;
// f_ID[N] = global value from per-atom scalar
} else if (nbracket == 1 && index1 > 0 &&
fix->peratom_flag && fix->size_peratom == 0) {
if (update->ntimestep % fix->peratom_freq)
error->all("Fix in variable not computed at compatible time");
peratom2global(1,NULL,fix->scalar_atom,1,index1,
tree,treestack,ntreestack,argstack,nargstack);
// f_ID[][2] = per-atom vector
} else if (nbracket == 2 && index1 == 0 && index2 > 0 &&
fix->peratom_flag) {
if (tree == NULL)
error->all("Per-atom fix in equal-style variable formula");
if (index2 > fix->size_peratom)
error->all("Fix vector in variable formula is too small");
if (update->ntimestep % fix->peratom_freq)
error->all("Fix in variable not computed at compatible time");
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->array = &fix->vector_atom[0][index2-1];
newtree->nstride = fix->size_peratom;
treestack[ntreestack++] = newtree;
// f_ID[N][2] = global value from per-atom vector
} else if (nbracket == 2 && index1 > 0 && index2 > 0 &&
fix->peratom_flag) {
if (index2 > fix->size_peratom)
error->all("Fix vector in variable formula is too small");
if (update->ntimestep % fix->peratom_freq)
error->all("Fix in variable not computed at compatible time");
peratom2global(1,NULL,&fix->vector_atom[0][index2-1],
fix->size_peratom,index1,
tree,treestack,ntreestack,argstack,nargstack);
} else error->all("Mismatched fix in variable formula");
// ----------------
// variable
// ----------------
} else if (strncmp(word,"v_",2) == 0) {
n = strlen(word) - 2 + 1;
char *id = new char[n];
strcpy(id,&word[2]);
int ivar = find(id);
if (ivar < 0) error->all("Invalid variable name in variable formula");
// parse zero or one trailing brackets
// point i beyond last bracket
// nbracket = # of bracket pairs
// index = int inside bracket, 0 if empty
int nbracket,index;
if (str[i] != '[') nbracket = 0;
else {
nbracket = 1;
i = int_between_brackets(str,i,index,1);
i++;
}
// v_name = non atom-style variable = global value
if (nbracket == 0 && style[ivar] != ATOM) {
char *var = retrieve(id);
if (var == NULL)
error->all("Invalid variable evaluation in variable formula");
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = atof(var);
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = atof(var);
// v_name[] = atom-style variable
} else if (nbracket && index == 0 && style[ivar] == ATOM) {
if (tree == NULL)
error->all("Atom-style variable in equal-style variable formula");
Tree *newtree;
double tmp = evaluate(data[ivar][0],&newtree);
treestack[ntreestack++] = newtree;
// v_name[N] = global value from atom-style variable
// compute the per-atom variable in result
// use peratom2global to extract single value from result
} else if (nbracket && index > 0 && style[ivar] == ATOM) {
double *result = (double *)
memory->smalloc(atom->nlocal*sizeof(double),"variable:result");
compute_atom(ivar,0,result,1,0);
peratom2global(1,NULL,result,1,index,
tree,treestack,ntreestack,argstack,nargstack);
memory->sfree(result);
} else error->all("Mismatched variable in variable formula");
delete [] id;
// ----------------
// math/group function or atom value/vector or thermo keyword
// ----------------
} else {
// math or group function
if (str[i] == '(') {
char *contents;
i = find_matching_paren(str,i,contents);
i++;
if (math_function(word,contents,tree,
treestack,ntreestack,argstack,nargstack));
else if (group_function(word,contents,tree,
treestack,ntreestack,argstack,nargstack));
else error->all("Invalid math or group function in variable formula");
delete [] contents;
// ----------------
// atom value or vector
// ----------------
} else if (str[i] == '[') {
int id;
i = int_between_brackets(str,i,id,1);
i++;
// ID between brackets exists: atom value
// empty brackets: atom vector
if (id > 0)
peratom2global(0,word,NULL,0,id,
tree,treestack,ntreestack,argstack,nargstack);
else
atom_vector(word,tree,treestack,ntreestack);
// ----------------
// thermo keyword
// ----------------
} else {
if (update->first_update == 0)
error->all("Thermo keyword in variable formula before initial run");
int flag = output->thermo->evaluate_keyword(word,&value1);
if (flag) error->all("Invalid thermo keyword in variable formula");
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
}
}
delete [] word;
// ----------------
// math operator, including end-of-string
// ----------------
} else if (strchr("+-*/^\0",onechar)) {
if (onechar == '+') op = ADD;
else if (onechar == '-') op = SUBTRACT;
else if (onechar == '*') op = MULTIPLY;
else if (onechar == '/') op = DIVIDE;
else if (onechar == '^') op = CARAT;
else op = DONE;
i++;
if (op == SUBTRACT && expect == ARG) {
opstack[nopstack++] = UNARY;
continue;
}
if (expect == ARG) error->all("Invalid syntax in variable formula");
expect = ARG;
// evaluate stack as deep as possible while respecting precedence
// before pushing current op onto stack
while (nopstack && precedence[opstack[nopstack-1]] >= precedence[op]) {
opprevious = opstack[--nopstack];
if (tree) {
Tree *newtree = new Tree();
newtree->type = opprevious;
newtree->right = treestack[--ntreestack];
if (opprevious == UNARY) newtree->left = newtree->right;
else newtree->left = treestack[--ntreestack];
treestack[ntreestack++] = newtree;
} else {
value2 = argstack[--nargstack];
if (opprevious != UNARY) value1 = argstack[--nargstack];
if (opprevious == ADD)
argstack[nargstack++] = value1 + value2;
else if (opprevious == SUBTRACT)
argstack[nargstack++] = value1 - value2;
else if (opprevious == MULTIPLY)
argstack[nargstack++] = value1 * value2;
else if (opprevious == DIVIDE) {
if (value2 == 0.0) error->all("Divide by 0 in variable formula");
argstack[nargstack++] = value1 / value2;
} else if (opprevious == CARAT) {
if (value2 == 0.0) error->all("Power by 0 in variable formula");
argstack[nargstack++] = pow(value1,value2);
} else if (opprevious == UNARY)
argstack[nargstack++] = -value2;
}
}
// if end-of-string, break out of entire formula evaluation loop
if (op == DONE) break;
// push current operation onto stack
opstack[nopstack++] = op;
} else error->all("Invalid syntax in variable formula");
}
if (nopstack) error->all("Invalid syntax in variable formula");
// for atom-style variable, return remaining tree
// for equal-style variable, return remaining arg
if (tree) {
if (ntreestack != 1) error->all("Invalid syntax in variable formula");
*tree = treestack[0];
return 0.0;
} else {
if (nargstack != 1) error->all("Invalid syntax in variable formula");
return argstack[0];
}
}
/* ---------------------------------------------------------------------- */
double Variable::eval_tree(Tree *tree, int i)
{
if (tree->type == VALUE) return tree->value;
if (tree->type == ATOMARRAY) return tree->array[i*tree->nstride];
if (tree->type == TYPEARRAY) return tree->array[atom->type[i]];
if (tree->type == ADD)
return eval_tree(tree->left,i) + eval_tree(tree->right,i);
if (tree->type == SUBTRACT)
return eval_tree(tree->left,i) - eval_tree(tree->right,i);
if (tree->type == MULTIPLY)
return eval_tree(tree->left,i) * eval_tree(tree->right,i);
if (tree->type == DIVIDE) {
double denom = eval_tree(tree->right,i);
if (denom == 0.0) error->all("Divide by 0 in variable formula");
return eval_tree(tree->left,i) / denom;
}
if (tree->type == CARAT) {
double exponent = eval_tree(tree->right,i);
if (exponent == 0.0) error->all("Power by 0 in variable formula");
return pow(eval_tree(tree->left,i),exponent);
}
if (tree->type == UNARY)
return -eval_tree(tree->left,i);
if (tree->type == SQRT) {
double arg = eval_tree(tree->left,i);
if (arg < 0.0) error->all("Sqrt of negative in variable formula");
return sqrt(arg);
}
if (tree->type == EXP)
return exp(eval_tree(tree->left,i));
if (tree->type == LN) {
double arg = eval_tree(tree->left,i);
if (arg <= 0.0) error->all("Log of negative/zero in variable formula");
return log(arg);
}
return 0.0;
}
/* ---------------------------------------------------------------------- */
void Variable::free_tree(Tree *tree)
{
if (tree->left) free_tree(tree->left);
if (tree->right) free_tree(tree->right);
delete tree;
}
/* ----------------------------------------------------------------------
find matching parenthesis in str, allocate contents = str between parens
i = left paren
return loc or right paren
------------------------------------------------------------------------- */
int Variable::find_matching_paren(char *str, int i,char *&contents)
{
// istop = matching ')' at same level, allowing for nested parens
int istart = i;
int ilevel = 0;
while (1) {
i++;
if (!str[i]) break;
if (str[i] == '(') ilevel++;
else if (str[i] == ')' && ilevel) ilevel--;
else if (str[i] == ')') break;
}
if (!str[i]) error->all("Invalid syntax in variable formula");
int istop = i;
int n = istop - istart - 1;
contents = new char[n+1];
strncpy(contents,&str[istart+1],n);
contents[n] = '\0';
return istop;
}
/* ----------------------------------------------------------------------
find int between brackets and set index to its value
if emptyflag, then brackets can be empty (index = 0)
else if not emptyflag and brackets empty, is an error
else contents of brackets must be positive int
i = left bracket
return loc of right bracket
------------------------------------------------------------------------- */
int Variable::int_between_brackets(char *str, int i, int &index, int emptyflag)
{
// istop = matching ']'
int istart = i;
while (!str[i] || str[i] != ']') i++;
if (!str[i]) error->all("Invalid syntax in variable formula");
int istop = i;
int n = istop - istart - 1;
char *arg = new char[n+1];
strncpy(arg,&str[istart+1],n);
arg[n] = '\0';
if (n == 0 && emptyflag) index = 0;
else if (n == 0) error->all("Empty brackets in variable formula");
else {
index = atoi(arg);
if (index <= 0) error->all("Invalid index in variable formula");
}
delete [] arg;
return istop;
}
/* ----------------------------------------------------------------------
process a math function in formula
push result onto tree or arg stack
word = math function
contents = str bewteen parentheses
return 0 if not a match, 1 if successfully processed
customize by adding a math function: sqrt(),exp(),log()
------------------------------------------------------------------------- */
int Variable::math_function(char *word, char *contents, Tree **tree,
Tree **treestack, int &ntreestack,
double *argstack, int &nargstack)
{
// word not a match to any math function
if (strcmp(word,"sqrt") && strcmp(word,"exp") && strcmp(word,"ln"))
return 0;
Tree *newtree;
double value;
if (tree) {
newtree = new Tree();
Tree *argtree;
double tmp = evaluate(contents,&argtree);
newtree->left = argtree;
treestack[ntreestack++] = newtree;
} else value = evaluate(contents,NULL);
if (strcmp(word,"sqrt") == 0) {
if (tree) newtree->type = SQRT;
else {
if (value < 0.0) error->all("Sqrt of negative in variable formula");
argstack[nargstack++] = sqrt(value);
}
} else if (strcmp(word,"exp") == 0) {
if (tree) newtree->type = EXP;
else argstack[nargstack++] = exp(value);
} else if (strcmp(word,"ln") == 0) {
if (tree) newtree->type = LN;
else {
if (value <= 0.0) error->all("Log of zero/negative in variable formula");
argstack[nargstack++] = log(value);
}
}
return 1;
}
/* ----------------------------------------------------------------------
process a group function in formula
push result onto tree or arg stack
word = group function
contents = str bewteen parentheses with one or two args
return 0 if not a match, 1 if successfully processed
customize by adding a group function:
count(group),mass(group),charge(group),
xcm(group,dim),vcm(group,dim),fcm(group,dim),
bound(group,xmin),gyration(group)
------------------------------------------------------------------------- */
int Variable::group_function(char *word, char *contents, Tree **tree,
Tree **treestack, int &ntreestack,
double *argstack, int &nargstack)
{
// parse contents for arg1,arg2 separated by comma
char *arg1,*arg2;
char *ptr = strchr(contents,',');
if (ptr) *ptr = '\0';
int n = strlen(contents) + 1;
arg1 = new char[n];
strcpy(arg1,contents);
if (ptr) {
n = strlen(ptr+1) + 1;
arg2 = new char[n];
strcpy(arg2,ptr+1);
} else arg2 = NULL;
int igroup = group->find(arg1);
if (igroup == -1)
error->all("Group ID in variable formula does not exist");
Tree *newtree;
double value;
if (tree) {
newtree = new Tree();
newtree->type = VALUE;
treestack[ntreestack++] = newtree;
}
// match word to group function
if (strcmp(word,"count") == 0) {
if (arg2)
error->all("Invalid group function in variable formula");
value = group->count(igroup);
} else if (strcmp(word,"mass") == 0) {
if (arg2)
error->all("Invalid group function in variable formula");
value = group->mass(igroup);
} else if (strcmp(word,"charge") == 0) {
if (arg2)
error->all("Invalid group function in variable formula");
value = group->charge(igroup);
} else if (strcmp(word,"xcm") == 0) {
if (!arg2)
error->all("Invalid group function in variable formula");
atom->check_mass();
double masstotal = group->mass(igroup);
double xcm[3];
group->xcm(igroup,masstotal,xcm);
if (strcmp(arg2,"x") == 0) value = xcm[0];
else if (strcmp(arg2,"y") == 0) value = xcm[1];
else if (strcmp(arg2,"z") == 0) value = xcm[2];
else error->all("Invalid group function in variable formula");
} else if (strcmp(word,"vcm") == 0) {
if (!arg2)
error->all("Invalid group function in variable formula");
atom->check_mass();
double masstotal = group->mass(igroup);
double vcm[3];
group->vcm(igroup,masstotal,vcm);
if (strcmp(arg2,"x") == 0) value = vcm[0];
else if (strcmp(arg2,"y") == 0) value = vcm[1];
else if (strcmp(arg2,"z") == 0) value = vcm[2];
else error->all("Invalid group function in variable formula");
} else if (strcmp(word,"fcm") == 0) {
if (!arg2)
error->all("Invalid group function in variable formula");
double fcm[3];
group->fcm(igroup,fcm);
if (strcmp(arg2,"x") == 0) value = fcm[0];
else if (strcmp(arg2,"y") == 0) value = fcm[1];
else if (strcmp(arg2,"z") == 0) value = fcm[2];
else error->all("Invalid group function in variable formula");
} else if (strcmp(word,"bound") == 0) {
if (!arg2)
error->all("Invalid group function in variable formula");
double minmax[6];
group->bounds(igroup,minmax);
if (strcmp(arg2,"xmin") == 0) value = minmax[0];
else if (strcmp(arg2,"xmax") == 0) value = minmax[1];
else if (strcmp(arg2,"ymin") == 0) value = minmax[2];
else if (strcmp(arg2,"ymax") == 0) value = minmax[3];
else if (strcmp(arg2,"zmin") == 0) value = minmax[4];
else if (strcmp(arg2,"zmax") == 0) value = minmax[5];
else error->all("Invalid group function in variable formula");
} else if (strcmp(word,"gyration") == 0) {
atom->check_mass();
double masstotal = group->mass(igroup);
double xcm[3];
group->xcm(igroup,masstotal,xcm);
value = group->gyration(igroup,masstotal,xcm);
} else return 0;
delete [] arg1;
delete [] arg2;
if (tree) newtree->value= value;
else argstack[nargstack++] = value;
return 1;
}
/* ----------------------------------------------------------------------
extract a global value from a per-atom quantity in a formula
flag = 0 -> word is an atom vector
flag = 1 -> vector is a per-atom compute or fix quantity with nstride
id = positive global ID of atom, converted to local index
push result onto tree or arg stack
customize by adding an atom vector: mass,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */
void Variable::peratom2global(int flag, char *word,
double *vector, int nstride, int id,
Tree **tree, Tree **treestack, int &ntreestack,
double *argstack, int &nargstack)
{
if (atom->map_style == 0)
error->all("Indexed per-atom vector in variable formula without atom map");
int index = atom->map(id);
double mine;
if (index >= 0 && index < atom->nlocal) {
if (flag == 0) {
if (strcmp(word,"mass") == 0) {
if (atom->mass) mine = atom->mass[atom->type[index]];
else mine = atom->rmass[index];
}
else if (strcmp(word,"x") == 0) mine = atom->x[index][0];
else if (strcmp(word,"y") == 0) mine = atom->x[index][1];
else if (strcmp(word,"z") == 0) mine = atom->x[index][2];
else if (strcmp(word,"vx") == 0) mine = atom->v[index][0];
else if (strcmp(word,"vy") == 0) mine = atom->v[index][1];
else if (strcmp(word,"vz") == 0) mine = atom->v[index][2];
else if (strcmp(word,"fx") == 0) mine = atom->f[index][0];
else if (strcmp(word,"fy") == 0) mine = atom->f[index][1];
else if (strcmp(word,"fz") == 0) mine = atom->f[index][2];
else error->one("Invalid atom vector in variable formula");
} else mine = vector[index*nstride];
} else mine = 0.0;
double value;
MPI_Allreduce(&mine,&value,1,MPI_DOUBLE,MPI_SUM,world);
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
}
/* ----------------------------------------------------------------------
process an atom vector in formula
push result onto tree
word = atom vector
customize by adding an atom vector: mass,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */
void Variable::atom_vector(char *word, Tree **tree,
Tree **treestack, int &ntreestack)
{
if (tree == NULL)
error->all("Atom vector in equal-style variable formula");
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->nstride = 3;
treestack[ntreestack++] = newtree;
if (strcmp(word,"mass") == 0) {
if (atom->mass) {
newtree->type = TYPEARRAY;
newtree->array = atom->mass;
} else {
newtree->nstride = 1;
newtree->array = atom->rmass;
}
}
else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0];
else if (strcmp(word,"y") == 0) newtree->array = &atom->x[0][1];
else if (strcmp(word,"z") == 0) newtree->array = &atom->x[0][2];
else if (strcmp(word,"vx") == 0) newtree->array = &atom->v[0][0];
else if (strcmp(word,"vy") == 0) newtree->array = &atom->v[0][1];
else if (strcmp(word,"vz") == 0) newtree->array = &atom->v[0][2];
else if (strcmp(word,"fx") == 0) newtree->array = &atom->f[0][0];
else if (strcmp(word,"fy") == 0) newtree->array = &atom->f[0][1];
else if (strcmp(word,"fz") == 0) newtree->array = &atom->f[0][2];
else error->all("Invalid atom vector in variable formula");
}
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