ParsedExpression CustomHbondForceImpl::prepareExpression(const CustomHbondForce& force, const map<string, CustomFunction*>& customFunctions, map<string, vector<int> >& distances,
map<string, vector<int> >& angles, map<string, vector<int> >& dihedrals) {
CustomHbondForceImpl::FunctionPlaceholder custom(1);
CustomHbondForceImpl::FunctionPlaceholder distance(2);
CustomHbondForceImpl::FunctionPlaceholder angle(3);
CustomHbondForceImpl::FunctionPlaceholder dihedral(4);
map<string, CustomFunction*> functions = customFunctions;
functions["distance"] = &distance;
functions["angle"] = ∠
functions["dihedral"] = &dihedral;
ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction(), functions);
map<string, int> atoms;
atoms["a1"] = 0;
atoms["a2"] = 1;
atoms["a3"] = 2;
atoms["d1"] = 3;
atoms["d2"] = 4;
atoms["d3"] = 5;
set<string> variables;
for (int i = 0; i < force.getNumPerDonorParameters(); i++)
variables.insert(force.getPerDonorParameterName(i));
for (int i = 0; i < force.getNumPerAcceptorParameters(); i++)
variables.insert(force.getPerAcceptorParameterName(i));
for (int i = 0; i < force.getNumGlobalParameters(); i++)
variables.insert(force.getGlobalParameterName(i));
return ParsedExpression(replaceFunctions(expression.getRootNode(), atoms, distances, angles, dihedrals, variables)).optimize();
}
ExpressionProgram::ExpressionProgram(const ParsedExpression& expression) : maxArgs(0), stackSize(0) {
buildProgram(expression.getRootNode());
int currentStackSize = 0;
for (int i = 0; i < (int) operations.size(); i++) {
int args = operations[i]->getNumArguments();
if (args > maxArgs)
maxArgs = args;
currentStackSize += 1-args;
if (currentStackSize > stackSize)
stackSize = currentStackSize;
}
}
CompiledExpression::CompiledExpression(const ParsedExpression& expression) : jitCode(NULL) {
ParsedExpression expr = expression.optimize(); // Just in case it wasn't already optimized.
vector<pair<ExpressionTreeNode, int> > temps;
compileExpression(expr.getRootNode(), temps);
int maxArguments = 1;
for (int i = 0; i < (int) operation.size(); i++)
if (operation[i]->getNumArguments() > maxArguments)
maxArguments = operation[i]->getNumArguments();
argValues.resize(maxArguments);
#ifdef LEPTON_USE_JIT
generateJitCode();
#endif
}
CompiledExpression::CompiledExpression(const ParsedExpression& expression) {
ParsedExpression expr = expression.optimize(); // Just in case it wasn't already optimized.
vector<pair<ExpressionTreeNode, int> > temps;
compileExpression(expr.getRootNode(), temps);
}
