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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4442 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-08-05 23:19:26 +00:00
parent 5ca111b283
commit 6173fcaaab
6 changed files with 198 additions and 60 deletions
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15
src/dump.cpp
View File

@ -245,12 +245,21 @@ void Dump::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"every") == 0) {
if (iarg+2 > narg) error->all("Illegal dump_modify command");
int n = atoi(arg[iarg+1]);
if (n <= 0) error->all("Illegal dump_modify command");
int idump;
for (idump = 0; idump < output->ndump; idump++)
if (strcmp(id,output->dump[idump]->id) == 0) break;
output->dump_every[idump] = n;
int n;
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
delete [] output->var_dump[idump];
n = strlen(&arg[iarg+1][2]) + 1;
output->var_dump[idump] = new char[n];
strcpy(output->var_dump[idump],&arg[iarg+1][2]);
n = 0;
} else {
n = atoi(arg[iarg+1]);
if (n <= 0) error->all("Illegal dump_modify command");
}
output->every_dump[idump] = n;
iarg += 2;
} else if (strcmp(arg[iarg],"first") == 0) {
if (iarg+2 > narg) error->all("Illegal dump_modify command");

23
src/dump_dcd.cpp
View File

@ -90,20 +90,17 @@ DumpDCD::~DumpDCD()
void DumpDCD::init()
{
// check that dump frequency has not changed
// check that dump frequency has not changed and is not a variable
if (nevery_save == 0) {
int idump;
for (idump = 0; idump < output->ndump; idump++)
if (strcmp(id,output->dump[idump]->id) == 0) break;
nevery_save = output->dump_every[idump];
} else {
int idump;
for (idump = 0; idump < output->ndump; idump++)
if (strcmp(id,output->dump[idump]->id) == 0) break;
if (nevery_save != output->dump_every[idump])
error->all("Cannot change dump_modify every for dump dcd");
}
int idump;
for (idump = 0; idump < output->ndump; idump++)
if (strcmp(id,output->dump[idump]->id) == 0) break;
if (output->every_dump[idump] == 0)
error->all("Cannot use variable every setting for dump dcd");
if (nevery_save == 0) nevery_save = output->every_dump[idump];
else if (nevery_save != output->every_dump[idump])
error->all("Cannot change dump_modify every for dump dcd");
}
/* ---------------------------------------------------------------------- */

66
src/output.cpp
View File

@ -18,6 +18,8 @@
#include "style_dump.h"
#include "atom.h"
#include "neighbor.h"
#include "input.h"
#include "variable.h"
#include "comm.h"
#include "update.h"
#include "group.h"
@ -76,9 +78,11 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
ndump = 0;
max_dump = 0;
every_dump = NULL;
next_dump = NULL;
last_dump = NULL;
dump_every = NULL;
var_dump = NULL;
ivar_dump = NULL;
dump = NULL;
restart = NULL;
@ -95,9 +99,12 @@ Output::~Output()
{
if (thermo) delete thermo;
memory->sfree(every_dump);
memory->sfree(next_dump);
memory->sfree(last_dump);
memory->sfree(dump_every);
for (int i = 0; i < ndump; i++) delete [] var_dump[i];
memory->sfree(var_dump);
memory->sfree(ivar_dump);
for (int i = 0; i < ndump; i++) delete dump[i];
memory->sfree(dump);
@ -112,6 +119,14 @@ void Output::init()
{
thermo->init();
for (int i = 0; i < ndump; i++) dump[i]->init();
for (int i = 0; i < ndump; i++)
if (every_dump[i] == 0) {
ivar_dump[i] = input->variable->find(var_dump[i]);
if (ivar_dump[i] < 0)
error->all("Variable name for dump every does not exist");
if (!input->variable->equalstyle(ivar_dump[i]))
error->all("Variable for dump every is invalid style");
}
}
/* ----------------------------------------------------------------------
@ -139,15 +154,23 @@ void Output::setup(int flag)
for (int idump = 0; idump < ndump; idump++) {
if (dump[idump]->clearstep) modify->clearstep_compute();
writeflag = 0;
if (ntimestep % dump_every[idump] == 0 && last_dump[idump] != ntimestep)
writeflag = 1;
if (every_dump[idump] && ntimestep % every_dump[idump] == 0 &&
last_dump[idump] != ntimestep) writeflag = 1;
if (last_dump[idump] < 0 && dump[idump]->first_flag == 1) writeflag = 1;
if (writeflag) {
dump[idump]->write();
last_dump[idump] = ntimestep;
}
next_dump[idump] =
(ntimestep/dump_every[idump])*dump_every[idump] + dump_every[idump];
if (every_dump[idump])
next_dump[idump] =
(ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
else {
int nextdump = static_cast<int>
(input->variable->compute_equal(ivar_dump[idump]));
if (nextdump <= ntimestep)
error->all("Dump every variable returned a bad timestep");
next_dump[idump] = nextdump;
}
if (dump[idump]->clearstep) {
if (writeflag) modify->addstep_compute(next_dump[idump]);
else modify->addstep_compute_all(next_dump[idump]);
@ -211,7 +234,14 @@ void Output::write(int ntimestep)
if (dump[idump]->clearstep) modify->clearstep_compute();
dump[idump]->write();
last_dump[idump] = ntimestep;
next_dump[idump] += dump_every[idump];
if (every_dump[idump]) next_dump[idump] += every_dump[idump];
else {
int nextdump = static_cast<int>
(input->variable->compute_equal(ivar_dump[idump]));
if (nextdump <= ntimestep)
error->all("Dump every variable returned a bad timestep");
next_dump[idump] = nextdump;
}
if (dump[idump]->clearstep) modify->addstep_compute(next_dump[idump]);
}
if (idump) next_dump_any = MYMIN(next_dump_any,next_dump[idump]);
@ -319,12 +349,16 @@ void Output::add_dump(int narg, char **arg)
max_dump += DELTA;
dump = (Dump **)
memory->srealloc(dump,max_dump*sizeof(Dump *),"output:dump");
dump_every = (int *)
memory->srealloc(dump_every,max_dump*sizeof(int *),"output:dump_every");
every_dump = (int *)
memory->srealloc(every_dump,max_dump*sizeof(int),"output:every_dump");
next_dump = (int *)
memory->srealloc(next_dump,max_dump*sizeof(int *),"output:next_dump");
memory->srealloc(next_dump,max_dump*sizeof(int),"output:next_dump");
last_dump = (int *)
memory->srealloc(last_dump,max_dump*sizeof(int *),"output:last_dump");
memory->srealloc(last_dump,max_dump*sizeof(int),"output:last_dump");
var_dump = (char **)
memory->srealloc(var_dump,max_dump*sizeof(char *),"output:var_dump");
ivar_dump = (int *)
memory->srealloc(ivar_dump,max_dump*sizeof(int),"output:ivar_dump");
}
// create the Dump
@ -339,9 +373,10 @@ void Output::add_dump(int narg, char **arg)
else error->all("Invalid dump style");
dump_every[ndump] = atoi(arg[3]);
if (dump_every[ndump] <= 0) error->all("Illegal dump command");
every_dump[ndump] = atoi(arg[3]);
if (every_dump[ndump] <= 0) error->all("Illegal dump command");
last_dump[ndump] = -1;
var_dump[ndump] = NULL;
ndump++;
}
@ -377,14 +412,17 @@ void Output::delete_dump(char *id)
if (idump == ndump) error->all("Could not find undump ID");
delete dump[idump];
delete [] var_dump[idump];
// move other dumps down in list one slot
for (int i = idump+1; i < ndump; i++) {
dump[i-1] = dump[i];
dump_every[i-1] = dump_every[i];
every_dump[i-1] = every_dump[i];
next_dump[i-1] = next_dump[i];
last_dump[i-1] = last_dump[i];
var_dump[i-1] = var_dump[i];
ivar_dump[i-1] = ivar_dump[i];
}
ndump--;
}

4
src/output.h
View File

@ -31,8 +31,10 @@ class Output : protected Pointers {
int max_dump; // max size of Dump list
int next_dump_any; // next timestep for any Dump
int *next_dump; // next timestep to do each Dump
int *dump_every; // output of each Dump every this many steps
int *every_dump; // output of each Dump every this many steps
int *last_dump; // last timestep each a snapshot was output
char **var_dump; // variable name for dump frequency
int *ivar_dump; // variable index for dump frequency
class Dump **dump; // list of defined Dumps
int next_restart; // next timestep to write a restart file

148
src/variable.cpp
View File

@ -42,7 +42,8 @@ enum{ARG,OP};
enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
EQ,NE,LT,LE,GT,GE,AND,OR,
SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,
CEIL,FLOOR,ROUND,RAMP,VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,
VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
@ -641,7 +642,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = atof(number);
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = atof(number);
@ -723,7 +724,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
@ -748,7 +749,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
@ -776,7 +777,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
@ -838,7 +839,7 @@ double Variable::evaluate(char *str, Tree **tree)
newtree->type = ATOMARRAY;
newtree->array = compute->vector_atom;
newtree->nstride = 1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
// c_ID[i] = vector from per-atom array
@ -864,7 +865,7 @@ double Variable::evaluate(char *str, Tree **tree)
newtree->type = ATOMARRAY;
newtree->array = &compute->array_atom[0][index1-1];
newtree->nstride = compute->size_peratom_cols;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else error->all("Mismatched compute in variable formula");
@ -918,7 +919,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
@ -936,7 +937,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
@ -956,7 +957,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
@ -1002,7 +1003,7 @@ double Variable::evaluate(char *str, Tree **tree)
newtree->type = ATOMARRAY;
newtree->array = fix->vector_atom;
newtree->nstride = 1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
// f_ID[i] = vector from per-atom array
@ -1022,7 +1023,7 @@ double Variable::evaluate(char *str, Tree **tree)
newtree->type = ATOMARRAY;
newtree->array = &fix->array_atom[0][index1-1];
newtree->nstride = fix->size_peratom_cols;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
@ -1065,7 +1066,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = atof(var);
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = atof(var);
@ -1157,7 +1158,7 @@ double Variable::evaluate(char *str, Tree **tree)
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value1;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value1;
}
@ -1226,9 +1227,10 @@ double Variable::evaluate(char *str, Tree **tree)
newtree->type = opprevious;
if (opprevious == UNARY) {
newtree->left = treestack[--ntreestack];
newtree->right = NULL;
newtree->middle = newtree->right = NULL;
} else {
newtree->right = treestack[--ntreestack];
newtree->middle = NULL;
newtree->left = treestack[--ntreestack];
}
treestack[ntreestack++] = newtree;
@ -1309,7 +1311,7 @@ double Variable::evaluate(char *str, Tree **tree)
process an evaulation tree
customize by adding a math function:
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan()
ceil(),floor(),round(),ramp()
ceil(),floor(),round(),ramp(),stagger(),logfreq()
---------------------------------------------------------------------- */
double Variable::eval_tree(Tree *tree, int i)
@ -1375,19 +1377,21 @@ double Variable::eval_tree(Tree *tree, int i)
if (tree->type == SQRT) {
double arg = eval_tree(tree->left,i);
if (arg < 0.0) error->all("Sqrt of negative in variable formula");
if (arg < 0.0) error->all("Sqrt of negative value 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 zero/negative in variable formula");
if (arg <= 0.0)
error->all("Log of zero/negative value in variable formula");
return log(arg);
}
if (tree->type == LOG) {
double arg = eval_tree(tree->left,i);
if (arg <= 0.0) error->all("Log of zero/negative in variable formula");
if (arg <= 0.0)
error->all("Log of zero/negative value in variable formula");
return log10(arg);
}
@ -1430,6 +1434,33 @@ double Variable::eval_tree(Tree *tree, int i)
return arg1 + delta*(arg2-arg1);
}
if (tree->type == STAGGER) {
int arg1 = static_cast<int> (eval_tree(tree->left,i));
int arg2 = static_cast<int> (eval_tree(tree->right,i));
if (arg1 <= 0 || arg2 <= 0 || arg1 <= arg2)
error->all("Invalid math function in variable formula");
int lower = update->ntimestep/arg1 * arg1;
int delta = update->ntimestep - lower;
if (delta < arg2) return 1.0*(lower+arg2);
else return 1.0*(lower+arg1);
}
if (tree->type == LOGFREQ) {
int arg1 = static_cast<int> (eval_tree(tree->left,i));
int arg2 = static_cast<int> (eval_tree(tree->middle,i));
int arg3 = static_cast<int> (eval_tree(tree->right,i));
if (arg1 <= 0 || arg2 <= 0 || arg3 <= 0 || arg2 >= arg3)
error->all("Invalid math function in variable formula");
if (update->ntimestep < arg1) return 1.0*arg1;
else {
int lower = arg1;
while (update->ntimestep >= arg3*lower) lower *= arg3;
int multiple = update->ntimestep/lower;
if (multiple < arg2) return 1.0*(multiple+1)*lower;
else return 1.0*(lower*arg3);
}
}
return 0.0;
}
@ -1438,6 +1469,7 @@ double Variable::eval_tree(Tree *tree, int i)
void Variable::free_tree(Tree *tree)
{
if (tree->left) free_tree(tree->left);
if (tree->middle) free_tree(tree->middle);
if (tree->right) free_tree(tree->right);
delete tree;
}
@ -1510,7 +1542,7 @@ int Variable::int_between_brackets(char *&ptr)
return 0 if not a match, 1 if successfully processed
customize by adding a math function in 2 places:
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan()
ceil(),floor(),round(),ramp()
ceil(),floor(),round(),ramp(),stagger(),logfreq()
------------------------------------------------------------------------- */
int Variable::math_function(char *word, char *contents, Tree **tree,
@ -1525,7 +1557,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
strcmp(word,"tan") && strcmp(word,"asin") &&
strcmp(word,"acos") && strcmp(word,"atan") &&
strcmp(word,"ceil") && strcmp(word,"floor") &&
strcmp(word,"round") && strcmp(word,"ramp"))
strcmp(word,"round") && strcmp(word,"ramp") &&
strcmp(word,"stagger") && strcmp(word,"logfreq"))
return 0;
// parse contents for arg1,arg2,arg3 separated by commas
@ -1561,7 +1594,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
// evaluate args
Tree *newtree;
double tmp,value1,value2;
double tmp,value1,value2,value3;
if (tree) {
newtree = new Tree();
@ -1569,24 +1602,37 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
if (narg == 1) {
tmp = evaluate(arg1,&argtree);
newtree->left = argtree;
newtree->right = NULL;
newtree->middle = newtree->right = NULL;
} else if (narg == 2) {
tmp = evaluate(arg1,&argtree);
newtree->left = argtree;
newtree->middle = NULL;
tmp = evaluate(arg2,&argtree);
newtree->right = argtree;
} else if (narg == 3) {
tmp = evaluate(arg1,&argtree);
newtree->left = argtree;
tmp = evaluate(arg2,&argtree);
newtree->middle = argtree;
tmp = evaluate(arg3,&argtree);
newtree->right = argtree;
}
treestack[ntreestack++] = newtree;
} else {
if (narg == 1)
if (narg == 1) {
value1 = evaluate(arg1,NULL);
else if (narg == 2) {
} else if (narg == 2) {
value1 = evaluate(arg1,NULL);
value2 = evaluate(arg2,NULL);
} else if (narg == 3) {
value1 = evaluate(arg1,NULL);
value2 = evaluate(arg2,NULL);
value3 = evaluate(arg3,NULL);
}
}
if (strcmp(word,"sqrt") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = SQRT;
else {
if (value1 < 0.0)
@ -1595,9 +1641,11 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
}
} else if (strcmp(word,"exp") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = EXP;
else argstack[nargstack++] = exp(value1);
} else if (strcmp(word,"ln") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = LN;
else {
if (value1 <= 0.0)
@ -1605,6 +1653,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
argstack[nargstack++] = log(value1);
}
} else if (strcmp(word,"log") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = LOG;
else {
if (value1 <= 0.0)
@ -1613,16 +1662,20 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
}
} else if (strcmp(word,"sin") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = SIN;
else argstack[nargstack++] = sin(value1);
} else if (strcmp(word,"cos") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = COS;
else argstack[nargstack++] = cos(value1);
} else if (strcmp(word,"tan") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = TAN;
else argstack[nargstack++] = tan(value1);
} else if (strcmp(word,"asin") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = ASIN;
else {
if (value1 < -1.0 || value1 > 1.0)
@ -1630,6 +1683,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
argstack[nargstack++] = asin(value1);
}
} else if (strcmp(word,"acos") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = ACOS;
else {
if (value1 < -1.0 || value1 > 1.0)
@ -1637,22 +1691,27 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
argstack[nargstack++] = acos(value1);
}
} else if (strcmp(word,"atan") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = ATAN;
else argstack[nargstack++] = atan(value1);
} else if (strcmp(word,"ceil") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = CEIL;
else argstack[nargstack++] = ceil(value1);
} else if (strcmp(word,"floor") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = FLOOR;
else argstack[nargstack++] = floor(value1);
} else if (strcmp(word,"round") == 0) {
if (narg != 1) error->all("Invalid math function in variable formula");
if (tree) newtree->type = ROUND;
else argstack[nargstack++] = MYROUND(value1);
} else if (strcmp(word,"ramp") == 0) {
if (narg != 2) error->all("Invalid math function in variable formula");
if (update->whichflag == 0)
error->all("Cannot use ramp in variable formula between runs");
if (tree) newtree->type = RAMP;
@ -1661,6 +1720,39 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
delta /= update->endstep - update->beginstep;
argstack[nargstack++] = value1 + delta*(value2-value1);
}
} else if (strcmp(word,"stagger") == 0) {
if (narg != 2) error->all("Invalid math function in variable formula");
if (tree) newtree->type = STAGGER;
else {
int ivalue1 = static_cast<int> (value1);
int ivalue2 = static_cast<int> (value2);
if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue1 <= ivalue2)
error->all("Invalid math function in variable formula");
int lower = update->ntimestep/ivalue1 * ivalue1;
int delta = update->ntimestep - lower;
if (delta < value2) argstack[nargstack++] = lower+ivalue2;
else argstack[nargstack++] = lower+ivalue1;
}
} else if (strcmp(word,"logfreq") == 0) {
if (narg != 3) error->all("Invalid math function in variable formula");
if (tree) newtree->type = LOGFREQ;
else {
int ivalue1 = static_cast<int> (value1);
int ivalue2 = static_cast<int> (value2);
int ivalue3 = static_cast<int> (value3);
if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue3 <= 0 || ivalue2 >= ivalue3)
error->all("Invalid math function in variable formula");
if (update->ntimestep < ivalue1) argstack[nargstack++] = ivalue1;
else {
int lower = ivalue1;
while (update->ntimestep >= ivalue3*lower) lower *= ivalue3;
int multiple = update->ntimestep/lower;
if (multiple < ivalue2) argstack[nargstack++] = (multiple+1)*lower;
else argstack[nargstack++] = lower*ivalue3;
}
}
}
delete [] arg1;
@ -1898,7 +1990,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
@ -1966,7 +2058,7 @@ void Variable::peratom2global(int flag, char *word,
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
}
@ -2009,7 +2101,7 @@ void Variable::atom_vector(char *word, Tree **tree,
Tree *newtree = new Tree();
newtree->type = ATOMARRAY;
newtree->nstride = 3;
newtree->left = newtree->right = NULL;
newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree;
if (strcmp(word,"mass") == 0) {

2
src/variable.h
View File

@ -50,7 +50,7 @@ class Variable : protected Pointers {
int *iarray;
int nstride;
int type;
Tree *left,*right;
Tree *left,*middle,*right;
};
void remove(int);