forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8079 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
ccf0f9a1ac
commit
393889548e
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@ -174,7 +174,7 @@ void Output::setup(int flag)
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next_dump[idump] =
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(ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
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else {
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int nextdump = static_cast<int>
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bigint nextdump = static_cast<bigint>
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(input->variable->compute_equal(ivar_dump[idump]));
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if (nextdump <= ntimestep)
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error->all(FLERR,"Dump every variable returned a bad timestep");
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@ -254,7 +254,7 @@ void Output::write(bigint ntimestep)
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last_dump[idump] = ntimestep;
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if (every_dump[idump]) next_dump[idump] += every_dump[idump];
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else {
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int nextdump = static_cast<int>
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bigint nextdump = static_cast<bigint>
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(input->variable->compute_equal(ivar_dump[idump]));
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if (nextdump <= ntimestep)
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error->all(FLERR,"Dump every variable returned a bad timestep");
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207
src/variable.cpp
207
src/variable.cpp
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@ -47,11 +47,11 @@ enum{ARG,OP};
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// customize by adding a function
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enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,UNARY,
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NOT,EQ,NE,LT,LE,GT,GE,AND,OR,
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SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
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RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,
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VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
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VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
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NOT,EQ,NE,LT,LE,GT,GE,AND,OR,
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SQRT,EXP,LN,LOG,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
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RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,STRIDE,
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VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
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VALUE,ATOMARRAY,TYPEARRAY,INTARRAY};
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// customize by adding a special function
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@ -880,7 +880,8 @@ double Variable::evaluate(char *str, Tree **tree)
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compute->size_peratom_cols == 0) {
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if (tree == NULL)
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error->all(FLERR,"Per-atom compute in equal-style variable formula");
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error->all(FLERR,
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"Per-atom compute in equal-style variable formula");
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if (update->whichflag == 0) {
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if (compute->invoked_peratom != update->ntimestep)
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error->all(FLERR,"Compute used in variable between runs "
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@ -903,7 +904,8 @@ double Variable::evaluate(char *str, Tree **tree)
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compute->size_peratom_cols > 0) {
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if (tree == NULL)
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error->all(FLERR,"Per-atom compute in equal-style variable formula");
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error->all(FLERR,
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"Per-atom compute in equal-style variable formula");
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if (index1 > compute->size_peratom_cols)
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error->all(FLERR,"Variable formula compute array "
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"is accessed out-of-range");
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@ -931,7 +933,8 @@ double Variable::evaluate(char *str, Tree **tree)
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} else if (strncmp(word,"f_",2) == 0) {
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if (domain->box_exist == 0)
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error->all(FLERR,"Variable evaluation before simulation box is defined");
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error->all(FLERR,
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"Variable evaluation before simulation box is defined");
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n = strlen(word) - 2 + 1;
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char *id = new char[n];
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@ -983,7 +986,8 @@ double Variable::evaluate(char *str, Tree **tree)
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} else if (nbracket == 1 && fix->vector_flag) {
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if (index1 > fix->size_vector)
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error->all(FLERR,"Variable formula fix vector is accessed out-of-range");
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error->all(FLERR,
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"Variable formula fix vector is accessed out-of-range");
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if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
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error->all(FLERR,"Fix in variable not computed at compatible time");
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@ -1001,9 +1005,11 @@ double Variable::evaluate(char *str, Tree **tree)
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} else if (nbracket == 2 && fix->array_flag) {
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if (index1 > fix->size_array_rows)
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error->all(FLERR,"Variable formula fix array is accessed out-of-range");
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error->all(FLERR,
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"Variable formula fix array is accessed out-of-range");
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if (index2 > fix->size_array_cols)
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error->all(FLERR,"Variable formula fix array is accessed out-of-range");
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error->all(FLERR,
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"Variable formula fix array is accessed out-of-range");
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if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
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error->all(FLERR,"Fix in variable not computed at compatible time");
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@ -1023,7 +1029,8 @@ double Variable::evaluate(char *str, Tree **tree)
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if (update->whichflag > 0 &&
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update->ntimestep % fix->peratom_freq)
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error->all(FLERR,"Fix in variable not computed at compatible time");
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error->all(FLERR,
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"Fix in variable not computed at compatible time");
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peratom2global(1,NULL,fix->vector_atom,1,index1,
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tree,treestack,ntreestack,argstack,nargstack);
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@ -1034,7 +1041,8 @@ double Variable::evaluate(char *str, Tree **tree)
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fix->size_peratom_cols > 0) {
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if (index2 > fix->size_peratom_cols)
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error->all(FLERR,"Variable formula fix array is accessed out-of-range");
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error->all(FLERR,
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"Variable formula fix array is accessed out-of-range");
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if (update->whichflag > 0 &&
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update->ntimestep % fix->peratom_freq)
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error->all(FLERR,"Fix in variable not computed at compatible time");
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@ -1069,7 +1077,8 @@ double Variable::evaluate(char *str, Tree **tree)
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if (tree == NULL)
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error->all(FLERR,"Per-atom fix in equal-style variable formula");
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if (index1 > fix->size_peratom_cols)
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error->all(FLERR,"Variable formula fix array is accessed out-of-range");
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error->all(FLERR,
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"Variable formula fix array is accessed out-of-range");
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if (update->whichflag > 0 &&
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update->ntimestep % fix->peratom_freq)
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error->all(FLERR,"Fix in variable not computed at compatible time");
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@ -1408,7 +1417,7 @@ double Variable::evaluate(char *str, Tree **tree)
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customize by adding a function:
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sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
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atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
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ramp(x,y),stagger(x,y),logfreq(x,y,z),
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ramp(x,y),stagger(x,y),logfreq(x,y,z),stride(x,y,z),
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vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
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gmask(x),rmask(x),grmask(x,y)
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---------------------------------------------------------------------- */
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@ -1570,7 +1579,8 @@ double Variable::collapse_tree(Tree *tree)
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arg1 = collapse_tree(tree->left);
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if (tree->left->type != VALUE) return 0.0;
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tree->type = VALUE;
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if (arg1 < 0.0) error->one(FLERR,"Sqrt of negative value in variable formula");
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if (arg1 < 0.0)
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error->one(FLERR,"Sqrt of negative value in variable formula");
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tree->value = sqrt(arg1);
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return tree->value;
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}
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@ -1671,7 +1681,8 @@ double Variable::collapse_tree(Tree *tree)
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collapse_tree(tree->middle);
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if (randomatom == NULL) {
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int seed = static_cast<int> (collapse_tree(tree->right));
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if (seed <= 0) error->one(FLERR,"Invalid math function in variable formula");
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if (seed <= 0)
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error->one(FLERR,"Invalid math function in variable formula");
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randomatom = new RanMars(lmp,seed+me);
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}
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return 0.0;
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@ -1680,10 +1691,12 @@ double Variable::collapse_tree(Tree *tree)
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if (tree->type == NORMAL) {
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collapse_tree(tree->left);
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double sigma = collapse_tree(tree->middle);
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if (sigma < 0.0) error->one(FLERR,"Invalid math function in variable formula");
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if (sigma < 0.0)
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error->one(FLERR,"Invalid math function in variable formula");
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if (randomatom == NULL) {
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int seed = static_cast<int> (collapse_tree(tree->right));
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if (seed <= 0) error->one(FLERR,"Invalid math function in variable formula");
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if (seed <= 0)
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error->one(FLERR,"Invalid math function in variable formula");
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randomatom = new RanMars(lmp,seed+me);
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}
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return 0.0;
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@ -1758,6 +1771,24 @@ double Variable::collapse_tree(Tree *tree)
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return tree->value;
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}
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if (tree->type == STRIDE) {
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int ivalue1 = static_cast<int> (collapse_tree(tree->left));
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int ivalue2 = static_cast<int> (collapse_tree(tree->middle));
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int ivalue3 = static_cast<int> (collapse_tree(tree->right));
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if (tree->left->type != VALUE || tree->middle->type != VALUE ||
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tree->right->type != VALUE) return 0.0;
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tree->type = VALUE;
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if (ivalue1 < 0 || ivalue2 < 0 || ivalue3 <= 0 || ivalue1 > ivalue2)
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error->one(FLERR,"Invalid math function in variable formula");
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if (update->ntimestep < ivalue1) tree->value = ivalue1;
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else if (update->ntimestep < ivalue2) {
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int offset = update->ntimestep - ivalue1;
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tree->value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
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if (tree->value > ivalue2) tree->value = 9.0e18;
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} else tree->value = 9.0e18;
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return tree->value;
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}
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if (tree->type == VDISPLACE) {
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double arg1 = collapse_tree(tree->left);
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double arg2 = collapse_tree(tree->right);
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@ -1775,7 +1806,8 @@ double Variable::collapse_tree(Tree *tree)
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if (tree->left->type != VALUE || tree->middle->type != VALUE ||
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tree->right->type != VALUE) return 0.0;
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tree->type = VALUE;
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if (arg3 == 0.0) error->one(FLERR,"Invalid math function in variable formula");
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if (arg3 == 0.0)
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error->one(FLERR,"Invalid math function in variable formula");
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double delta = update->ntimestep - update->beginstep;
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double omega = 2.0*MY_PI/arg3;
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tree->value = arg1 + arg2*sin(omega*delta*update->dt);
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@ -1789,7 +1821,8 @@ double Variable::collapse_tree(Tree *tree)
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if (tree->left->type != VALUE || tree->middle->type != VALUE ||
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tree->right->type != VALUE) return 0.0;
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tree->type = VALUE;
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if (arg3 == 0.0) error->one(FLERR,"Invalid math function in variable formula");
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if (arg3 == 0.0)
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error->one(FLERR,"Invalid math function in variable formula");
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double delta = update->ntimestep - update->beginstep;
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double omega = 2.0*MY_PI/arg3;
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tree->value = arg1 + arg2*(1.0-cos(omega*delta*update->dt));
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@ -1811,7 +1844,7 @@ double Variable::collapse_tree(Tree *tree)
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customize by adding a function:
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sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
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atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
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ramp(x,y),stagger(x,y),logfreq(x,y,z),
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ramp(x,y),stagger(x,y),logfreq(x,y,z),stride(x,y,z),
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vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z),
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gmask(x),rmask(x),grmask(x,y)
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---------------------------------------------------------------------- */
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@ -1884,7 +1917,8 @@ double Variable::eval_tree(Tree *tree, int i)
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if (tree->type == SQRT) {
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arg1 = eval_tree(tree->left,i);
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if (arg1 < 0.0) error->one(FLERR,"Sqrt of negative value in variable formula");
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if (arg1 < 0.0)
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error->one(FLERR,"Sqrt of negative value in variable formula");
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return sqrt(arg1);
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}
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if (tree->type == EXP)
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@ -1931,7 +1965,8 @@ double Variable::eval_tree(Tree *tree, int i)
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double upper = eval_tree(tree->middle,i);
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if (randomatom == NULL) {
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int seed = static_cast<int> (eval_tree(tree->right,i));
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if (seed <= 0) error->one(FLERR,"Invalid math function in variable formula");
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if (seed <= 0)
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error->one(FLERR,"Invalid math function in variable formula");
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randomatom = new RanMars(lmp,seed+me);
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}
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return randomatom->uniform()*(upper-lower)+lower;
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@ -1939,10 +1974,12 @@ double Variable::eval_tree(Tree *tree, int i)
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if (tree->type == NORMAL) {
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double mu = eval_tree(tree->left,i);
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double sigma = eval_tree(tree->middle,i);
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if (sigma < 0.0) error->one(FLERR,"Invalid math function in variable formula");
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if (sigma < 0.0)
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error->one(FLERR,"Invalid math function in variable formula");
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if (randomatom == NULL) {
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int seed = static_cast<int> (eval_tree(tree->right,i));
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if (seed <= 0) error->one(FLERR,"Invalid math function in variable formula");
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if (seed <= 0)
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error->one(FLERR,"Invalid math function in variable formula");
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randomatom = new RanMars(lmp,seed+me);
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}
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return mu + sigma*randomatom->gaussian();
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@ -1993,6 +2030,21 @@ double Variable::eval_tree(Tree *tree, int i)
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return arg;
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}
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if (tree->type == STRIDE) {
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int ivalue1 = static_cast<int> (eval_tree(tree->left,i));
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int ivalue2 = static_cast<int> (eval_tree(tree->middle,i));
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int ivalue3 = static_cast<int> (eval_tree(tree->right,i));
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if (ivalue1 < 0 || ivalue2 < 0 || ivalue3 <= 0 || ivalue1 > ivalue2)
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error->one(FLERR,"Invalid math function in variable formula");
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if (update->ntimestep < ivalue1) arg = ivalue1;
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else if (update->ntimestep < ivalue2) {
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int offset = update->ntimestep - ivalue1;
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arg = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
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if (arg > ivalue2) arg = 9.0e18;
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} else arg = 9.0e18;
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return arg;
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}
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if (tree->type == VDISPLACE) {
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arg1 = eval_tree(tree->left,i);
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arg2 = eval_tree(tree->right,i);
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@ -2005,7 +2057,8 @@ double Variable::eval_tree(Tree *tree, int i)
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arg1 = eval_tree(tree->left,i);
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arg2 = eval_tree(tree->middle,i);
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arg3 = eval_tree(tree->right,i);
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if (arg3 == 0.0) error->one(FLERR,"Invalid math function in variable formula");
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if (arg3 == 0.0)
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error->one(FLERR,"Invalid math function in variable formula");
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double delta = update->ntimestep - update->beginstep;
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double omega = 2.0*MY_PI/arg3;
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arg = arg1 + arg2*sin(omega*delta*update->dt);
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@ -2016,7 +2069,8 @@ double Variable::eval_tree(Tree *tree, int i)
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arg1 = eval_tree(tree->left,i);
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arg2 = eval_tree(tree->middle,i);
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arg3 = eval_tree(tree->right,i);
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if (arg3 == 0.0) error->one(FLERR,"Invalid math function in variable formula");
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if (arg3 == 0.0)
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error->one(FLERR,"Invalid math function in variable formula");
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double delta = update->ntimestep - update->beginstep;
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double omega = 2.0*MY_PI/arg3;
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arg = arg1 + arg2*(1.0-cos(omega*delta*update->dt));
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@ -2125,7 +2179,7 @@ int Variable::int_between_brackets(char *&ptr)
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customize by adding a math function:
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sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
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atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
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ramp(x,y),stagger(x,y),logfreq(x,y,z),
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ramp(x,y),stagger(x,y),logfreq(x,y,z),stride(x,y,z),
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vdisplace(x,y),swiggle(x,y,z),cwiggle(x,y,z)
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------------------------------------------------------------------------- */
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@ -2144,7 +2198,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
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strcmp(word,"normal") && strcmp(word,"ceil") &&
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strcmp(word,"floor") && strcmp(word,"round") &&
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strcmp(word,"ramp") && strcmp(word,"stagger") &&
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strcmp(word,"logfreq") && strcmp(word,"vdisplace") &&
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strcmp(word,"logfreq") && strcmp(word,"stride") &&
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strcmp(word,"vdisplace") &&
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strcmp(word,"swiggle") && strcmp(word,"cwiggle"))
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return 0;
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@ -2219,7 +2274,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
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}
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if (strcmp(word,"sqrt") == 0) {
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if (narg != 1) error->all(FLERR,"Invalid math function in variable formula");
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if (narg != 1)
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error->all(FLERR,"Invalid math function in variable formula");
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if (tree) newtree->type = SQRT;
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else {
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if (value1 < 0.0)
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@ -2228,11 +2284,13 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
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}
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} else if (strcmp(word,"exp") == 0) {
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if (narg != 1) error->all(FLERR,"Invalid math function in variable formula");
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if (narg != 1)
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error->all(FLERR,"Invalid math function in variable formula");
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if (tree) newtree->type = EXP;
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else argstack[nargstack++] = exp(value1);
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} else if (strcmp(word,"ln") == 0) {
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if (narg != 1) error->all(FLERR,"Invalid math function in variable formula");
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if (narg != 1)
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error->all(FLERR,"Invalid math function in variable formula");
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if (tree) newtree->type = LN;
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else {
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if (value1 <= 0.0)
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@ -2240,7 +2298,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
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argstack[nargstack++] = log(value1);
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}
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} else if (strcmp(word,"log") == 0) {
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if (narg != 1) error->all(FLERR,"Invalid math function in variable formula");
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if (narg != 1)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = LOG;
|
||||
else {
|
||||
if (value1 <= 0.0)
|
||||
|
|
@ -2249,20 +2308,24 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
|
|||
}
|
||||
|
||||
} else if (strcmp(word,"sin") == 0) {
|
||||
if (narg != 1) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = ASIN;
|
||||
else {
|
||||
if (value1 < -1.0 || value1 > 1.0)
|
||||
|
|
@ -2270,7 +2333,8 @@ 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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = ACOS;
|
||||
else {
|
||||
if (value1 < -1.0 || value1 > 1.0)
|
||||
|
|
@ -2278,56 +2342,66 @@ 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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = ATAN;
|
||||
else argstack[nargstack++] = atan(value1);
|
||||
} else if (strcmp(word,"atan2") == 0) {
|
||||
if (narg != 2) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 2)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = ATAN2;
|
||||
else argstack[nargstack++] = atan2(value1,value2);
|
||||
|
||||
} else if (strcmp(word,"random") == 0) {
|
||||
if (narg != 3) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = RANDOM;
|
||||
else {
|
||||
if (randomequal == NULL) {
|
||||
int seed = static_cast<int> (value3);
|
||||
if (seed <= 0) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (seed <= 0)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
randomequal = new RanMars(lmp,seed);
|
||||
}
|
||||
argstack[nargstack++] = randomequal->uniform()*(value2-value1) + value1;
|
||||
}
|
||||
} else if (strcmp(word,"normal") == 0) {
|
||||
if (narg != 3) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = NORMAL;
|
||||
else {
|
||||
if (value2 < 0.0)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (randomequal == NULL) {
|
||||
int seed = static_cast<int> (value3);
|
||||
if (seed <= 0) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (seed <= 0)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
randomequal = new RanMars(lmp,seed);
|
||||
}
|
||||
argstack[nargstack++] = value1 + value2*randomequal->gaussian();
|
||||
}
|
||||
|
||||
} else if (strcmp(word,"ceil") == 0) {
|
||||
if (narg != 1) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 1)
|
||||
error->all(FLERR,"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(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 2)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (update->whichflag == 0)
|
||||
error->all(FLERR,"Cannot use ramp in variable formula between runs");
|
||||
if (tree) newtree->type = RAMP;
|
||||
|
|
@ -2339,7 +2413,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
|
|||
}
|
||||
|
||||
} else if (strcmp(word,"stagger") == 0) {
|
||||
if (narg != 2) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 2)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = STAGGER;
|
||||
else {
|
||||
int ivalue1 = static_cast<int> (value1);
|
||||
|
|
@ -2355,7 +2430,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
|
|||
}
|
||||
|
||||
} else if (strcmp(word,"logfreq") == 0) {
|
||||
if (narg != 3) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = LOGFREQ;
|
||||
else {
|
||||
int ivalue1 = static_cast<int> (value1);
|
||||
|
|
@ -2375,8 +2451,29 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
|
|||
argstack[nargstack++] = value;
|
||||
}
|
||||
|
||||
} else if (strcmp(word,"stride") == 0) {
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (tree) newtree->type = STRIDE;
|
||||
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 || ivalue1 > ivalue2)
|
||||
error->one(FLERR,"Invalid math function in variable formula");
|
||||
double value;
|
||||
if (update->ntimestep < ivalue1) value = ivalue1;
|
||||
else if (update->ntimestep < ivalue2) {
|
||||
int offset = update->ntimestep - ivalue1;
|
||||
value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
|
||||
if (value > ivalue2) value = 9.0e18;
|
||||
} else value = 9.0e18;
|
||||
argstack[nargstack++] = value;
|
||||
}
|
||||
|
||||
} else if (strcmp(word,"vdisplace") == 0) {
|
||||
if (narg != 2) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 2)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (update->whichflag == 0)
|
||||
error->all(FLERR,"Cannot use vdisplace in variable formula between runs");
|
||||
if (tree) newtree->type = VDISPLACE;
|
||||
|
|
@ -2387,7 +2484,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
|
|||
}
|
||||
|
||||
} else if (strcmp(word,"swiggle") == 0) {
|
||||
if (narg != 3) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (update->whichflag == 0)
|
||||
error->all(FLERR,"Cannot use swiggle in variable formula between runs");
|
||||
if (tree) newtree->type = CWIGGLE;
|
||||
|
|
@ -2401,7 +2499,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
|
|||
}
|
||||
|
||||
} else if (strcmp(word,"cwiggle") == 0) {
|
||||
if (narg != 3) error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Invalid math function in variable formula");
|
||||
if (update->whichflag == 0)
|
||||
error->all(FLERR,"Cannot use cwiggle in variable formula between runs");
|
||||
if (tree) newtree->type = CWIGGLE;
|
||||
|
|
|
|||
Loading…
Reference in New Issue