simply variable.cpp
This commit is contained in:
Steve Plimpton
347
src/variable.cpp
347
src/variable.cpp
@ -1469,8 +1469,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
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if (domain->box_exist == 0)
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print_var_error(FLERR,"Variable evaluation before simulation box is defined",ivar);
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// uppercase used to force access of
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// global vector vs global scalar, and global array vs global vector
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// uppercase used to access of peratom data by equal-style var
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int lowercase = 1;
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if (word[0] == 'C') lowercase = 0;
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@ -1479,7 +1478,6 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
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if (!compute)
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print_var_error(FLERR,fmt::format("Invalid compute ID '{}' in variable formula", word+2),ivar);
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// parse zero or one or two trailing brackets
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// point i beyond last bracket
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// nbracket = # of bracket pairs
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@ -1501,107 +1499,203 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
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}
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}
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// c_ID = scalar from global scalar, must be lowercase
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// equal-style variable is being evaluated
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if (nbracket == 0 && compute->scalar_flag && lowercase) {
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if (style[ivar] == EQUAL) {
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// c_ID = scalar from global scalar
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
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compute->compute_scalar();
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compute->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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if (lowercase && nbracket == 0) {
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value1 = compute->scalar;
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if (tree) {
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auto newtree = new Tree();
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newtree->type = VALUE;
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newtree->value = value1;
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treestack[ntreestack++] = newtree;
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} else argstack[nargstack++] = value1;
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if (!compute->scalar_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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// c_ID[i] = scalar from global vector, must be lowercase
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
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compute->compute_scalar();
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compute->invoked_flag |= Compute::INVOKED_SCALAR;
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}
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} else if (nbracket == 1 && compute->vector_flag && lowercase) {
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value1 = compute->scalar;
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argstack[nargstack++] = value1;
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if (index1 > compute->size_vector &&
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compute->size_vector_variable == 0)
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print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
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compute->compute_vector();
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compute->invoked_flag |= Compute::INVOKED_VECTOR;
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}
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// c_ID[i] = scalar from global vector
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} else if (lowercase && nbracket == 1) {
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if (!compute->vector_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (index1 > compute->size_vector &&
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compute->size_vector_variable == 0)
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print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
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compute->compute_vector();
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compute->invoked_flag |= Compute::INVOKED_VECTOR;
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}
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if (compute->size_vector_variable &&
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index1 > compute->size_vector) value1 = 0.0;
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else value1 = compute->vector[index1-1];
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if (tree) {
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argstack[nargstack++] = value1;
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// c_ID[i][j] = scalar from global array
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} else if (lowercase && nbracket == 2) {
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if (!compute->array_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (index1 > compute->size_array_rows &&
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compute->size_array_rows_variable == 0)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (index2 > compute->size_array_cols)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
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compute->compute_array();
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compute->invoked_flag |= Compute::INVOKED_ARRAY;
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}
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if (compute->size_array_rows_variable &&
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index1 > compute->size_array_rows) value1 = 0.0;
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else value1 = compute->array[index1-1][index2-1];
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argstack[nargstack++] = value1;
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// C_ID[i] = scalar element of per-atom vector
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} else if (!lowercase && nbracket == 1) {
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if (!compute->peratom_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (compute->size_peratom_cols)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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peratom2global(1,nullptr,compute->vector_atom,1,index1,tree,
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treestack,ntreestack,argstack,nargstack);
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// C_ID[i][j] = scalar element of per-atom array
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} else if (!lowercase && nbracket == 2) {
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if (!compute->peratom_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (!compute->size_peratom_cols)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (index2 > compute->size_peratom_cols)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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if (compute->array_atom)
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peratom2global(1,nullptr,&compute->array_atom[0][index2-1],
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compute->size_peratom_cols,index1,
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tree,treestack,ntreestack,argstack,nargstack);
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else
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peratom2global(1,nullptr,nullptr,compute->size_peratom_cols,index1,
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tree,treestack,ntreestack,argstack,nargstack);
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// no other possibilities for equal-style variable, so error
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} else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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// vector-style variable is being evaluated
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} else if (style[ivar] == VECTOR) {
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// c_ID = vector from global vector
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if (lowercase && nbracket == 0) {
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if (!compute->vector_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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// c_ID[i] = vector from global array
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} else if (lowercase && nbracket == 1) {
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if (!compute->array_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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// no other possibilities for vector-style variable, so error
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} else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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// atom-style variable is being evaluated
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} else if (style[ivar] == ATOM) {
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// c_ID = vector from per-atom vector
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if (lowercase && nbracket == 0) {
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if (!compute->peratom_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (compute->size_peratom_cols)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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auto newtree = new Tree();
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newtree->type = VALUE;
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newtree->value = value1;
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newtree->type = ATOMARRAY;
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newtree->array = compute->vector_atom;
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newtree->nstride = 1;
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treestack[ntreestack++] = newtree;
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} else argstack[nargstack++] = value1;
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// c_ID[i] = vector from per-atom array
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// c_ID[i][j] = scalar from global array, must be lowercase
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} else if (lowercase && nbracket == 1) {
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} else if (nbracket == 2 && compute->array_flag && lowercase) {
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if (!compute->peratom_flag)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (!compute->size_peratom_cols)
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print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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if (index1 > compute->size_peratom_cols)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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if (index1 > compute->size_array_rows &&
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compute->size_array_rows_variable == 0)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (index2 > compute->size_array_cols)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
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compute->compute_array();
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compute->invoked_flag |= Compute::INVOKED_ARRAY;
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}
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if (compute->size_array_rows_variable &&
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index1 > compute->size_array_rows) value1 = 0.0;
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else value1 = compute->array[index1-1][index2-1];
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if (tree) {
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auto newtree = new Tree();
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newtree->type = VALUE;
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newtree->value = value1;
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newtree->type = ATOMARRAY;
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newtree->array = nullptr;
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if (compute->array_atom)
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newtree->array = &compute->array_atom[0][index1-1];
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newtree->nstride = compute->size_peratom_cols;
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treestack[ntreestack++] = newtree;
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} else argstack[nargstack++] = value1;
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// c_ID = vector from global vector, lowercase or uppercase
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} else if (nbracket == 0 && compute->vector_flag) {
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if (tree == nullptr)
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print_var_error(FLERR,"Compute global vector in equal-style variable formula",ivar);
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if (treetype == ATOM)
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print_var_error(FLERR,"Compute global vector in atom-style variable formula",ivar);
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if (compute->size_vector == 0)
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print_var_error(FLERR,"Variable formula compute vector is zero length",ivar);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
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compute->compute_vector();
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compute->invoked_flag |= Compute::INVOKED_VECTOR;
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}
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auto newtree = new Tree();
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newtree->type = VECTORARRAY;
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newtree->array = compute->vector;
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newtree->nvector = compute->size_vector;
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newtree->nstride = 1;
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treestack[ntreestack++] = newtree;
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// c_ID[i] = vector from global array, lowercase or uppercase
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} else if (nbracket == 1 && compute->array_flag) {
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// no other possibilities for atom-style variable, so error
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} else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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}
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if (tree == nullptr)
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print_var_error(FLERR,"Compute global vector in equal-style variable formula",ivar);
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if (treetype == ATOM)
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@ -1623,97 +1717,16 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
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newtree->nstride = compute->size_array_cols;
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treestack[ntreestack++] = newtree;
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// c_ID[i] = scalar from per-atom vector
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} else if (nbracket == 1 && compute->peratom_flag &&
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compute->size_peratom_cols == 0) {
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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peratom2global(1,nullptr,compute->vector_atom,1,index1,tree,
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treestack,ntreestack,argstack,nargstack);
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// c_ID[i][j] = scalar from per-atom array
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} else if (nbracket == 2 && compute->peratom_flag &&
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compute->size_peratom_cols > 0) {
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if (index2 > compute->size_peratom_cols)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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if (compute->array_atom)
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peratom2global(1,nullptr,&compute->array_atom[0][index2-1],compute->size_peratom_cols,index1,
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tree,treestack,ntreestack,argstack,nargstack);
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else
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peratom2global(1,nullptr,nullptr,compute->size_peratom_cols,index1,
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tree,treestack,ntreestack,argstack,nargstack);
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// c_ID = vector from per-atom vector
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} else if (nbracket == 0 && compute->peratom_flag &&
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compute->size_peratom_cols == 0) {
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if (tree == nullptr)
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print_var_error(FLERR,"Per-atom compute in equal-style variable formula",ivar);
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if (treetype == VECTOR)
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print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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auto newtree = new Tree();
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newtree->type = ATOMARRAY;
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newtree->array = compute->vector_atom;
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newtree->nstride = 1;
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treestack[ntreestack++] = newtree;
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// c_ID[i] = vector from per-atom array
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} else if (nbracket == 1 && compute->peratom_flag &&
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compute->size_peratom_cols > 0) {
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if (tree == nullptr)
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print_var_error(FLERR,"Per-atom compute in equal-style variable formula",ivar);
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if (treetype == VECTOR)
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print_var_error(FLERR,"Per-atom compute in vector-style variable formula",ivar);
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if (index1 > compute->size_peratom_cols)
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print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
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if (!compute->is_initialized())
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print_var_error(FLERR,"Variable formula compute cannot be invoked before "
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"initialization by a run",ivar);
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if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
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compute->compute_peratom();
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compute->invoked_flag |= Compute::INVOKED_PERATOM;
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}
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auto newtree = new Tree();
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newtree->type = ATOMARRAY;
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if (compute->array_atom)
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newtree->array = &compute->array_atom[0][index1-1];
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newtree->nstride = compute->size_peratom_cols;
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treestack[ntreestack++] = newtree;
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} else if (nbracket == 1 && compute->local_flag) {
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print_var_error(FLERR,"Cannot access local data via indexing",ivar);
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} else print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
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// ----------------
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// fix
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// ----------------
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