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abacus-develop
/
source
/
source_io
/
input_help.cpp
abacus-develop
/
source
/
source_io
/
input_help.cpp
input_help.cpp 21.99 KB
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#include "input_help.h"
#include "module_parameter/read_input.h" // For accessing Input_Item documentation
#include <algorithm>
#include <cctype>
#include <iomanip>
#include <iostream>
#include <sstream>
#include <vector>
namespace ModuleIO {
namespace {
// Constants for display formatting
constexpr size_t MAX_WIDTH = 70;
constexpr size_t INDENT_SIZE = 2;
constexpr size_t LIST_INDENT = 4;
constexpr size_t NESTED_LIST_INDENT = 6;
/**
* Word-wrap text at specified width with given indentation.
* @param text Text to wrap
* @param width Maximum line width
* @param indent Number of spaces to indent each line
* @param first_indent Number of spaces for the first line (if different)
* @return Word-wrapped text
*/
std::string word_wrap(const std::string& text, size_t width, size_t indent, size_t first_indent) {
if (text.empty()) {
return "";
}
std::string result;
std::string indent_str(indent, ' ');
std::string first_indent_str(first_indent, ' ');
size_t col = first_indent;
std::istringstream iss(text);
std::string word;
bool first = true;
while (iss >> word) {
if (first) {
result = first_indent_str + word;
col = first_indent + word.length();
first = false;
} else if (col + 1 + word.length() > width) {
result += "\n" + indent_str + word;
col = indent + word.length();
} else {
result += " " + word;
col += 1 + word.length();
}
}
return result;
}
/**
* Word-wrap with same indent for all lines.
*/
std::string word_wrap(const std::string& text, size_t width, size_t indent) {
return word_wrap(text, width, indent, indent);
}
/**
* Format a structured description that may contain markers for lists and paragraphs.
*
* Markers:
* \n\n - paragraph break (blank line)
* \n* - top-level list item
* \n * - nested list item
* [NOTE] - note/blockquote
*
* @param desc The description string with embedded markers
* @return Formatted string for terminal display
*/
std::string format_structured_description(const std::string& desc) {
// Check if description contains any structure markers
bool has_structure = (desc.find("\n\n") != std::string::npos ||
desc.find("\n*") != std::string::npos ||
desc.find("[NOTE]") != std::string::npos);
if (!has_structure) {
// Simple case: just word-wrap with basic indent
return word_wrap(desc, MAX_WIDTH, INDENT_SIZE);
}
std::string result;
size_t pos = 0;
std::string current_text;
bool at_line_start = true; // Track if we're at the start of a logical line
while (pos < desc.length()) {
// Check for paragraph break (\n\n)
if (pos + 1 < desc.length() && desc[pos] == '\n' && desc[pos + 1] == '\n') {
// Flush current text
if (!current_text.empty()) {
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
result += word_wrap(current_text, MAX_WIDTH, INDENT_SIZE);
current_text.clear();
}
result += "\n\n"; // Two newlines: one to end current line, one for blank line
pos += 2;
at_line_start = true;
continue;
}
// Check for nested list item (\n * or at line start with leading spaces and *)
if ((pos + 3 < desc.length() && desc[pos] == '\n' &&
desc[pos + 1] == ' ' && desc[pos + 2] == ' ' && desc[pos + 3] == '*') ||
(at_line_start && pos + 2 < desc.length() &&
desc[pos] == ' ' && desc[pos + 1] == ' ' && desc[pos + 2] == '*')) {
// Flush current text
if (!current_text.empty()) {
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
result += word_wrap(current_text, MAX_WIDTH, INDENT_SIZE);
current_text.clear();
}
// Skip the marker
if (desc[pos] == '\n') {
pos += 4; // Skip "\n *"
} else {
pos += 3; // Skip " *"
}
// Skip any whitespace after *
while (pos < desc.length() && desc[pos] == ' ') {
pos++;
}
// Collect list item text until next marker or end
std::string item_text;
while (pos < desc.length()) {
if (desc[pos] == '\n') {
break; // Stop at any newline marker
}
item_text += desc[pos++];
}
// Format nested list item with deeper indentation (indent=6 for continuation, first_indent=4)
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
std::string prefix = "- ";
result += word_wrap(prefix + item_text, MAX_WIDTH, NESTED_LIST_INDENT, LIST_INDENT);
at_line_start = false;
continue;
}
// Check for top-level list item (\n* or * at line start)
if ((pos + 1 < desc.length() && desc[pos] == '\n' && desc[pos + 1] == '*') ||
(at_line_start && desc[pos] == '*')) {
// Flush current text
if (!current_text.empty()) {
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
result += word_wrap(current_text, MAX_WIDTH, INDENT_SIZE);
current_text.clear();
}
// Skip the marker
if (desc[pos] == '\n') {
pos += 2; // Skip "\n*"
} else {
pos += 1; // Skip "*"
}
// Skip any whitespace after *
while (pos < desc.length() && desc[pos] == ' ') {
pos++;
}
// Collect list item text until next marker or end
std::string item_text;
while (pos < desc.length()) {
if (desc[pos] == '\n') {
break; // Stop at any newline marker
}
item_text += desc[pos++];
}
// Format list item with " - " prefix (indent=4 for continuation, first_indent=2)
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
std::string prefix = "- ";
result += word_wrap(prefix + item_text, MAX_WIDTH, LIST_INDENT, INDENT_SIZE);
at_line_start = false;
continue;
}
// Check for [NOTE] marker
if (pos + 6 <= desc.length() && desc.substr(pos, 6) == "[NOTE]") {
// Flush current text
if (!current_text.empty()) {
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
result += word_wrap(current_text, MAX_WIDTH, INDENT_SIZE);
current_text.clear();
}
pos += 6; // Skip "[NOTE]"
// Skip any whitespace after [NOTE]
while (pos < desc.length() && desc[pos] == ' ') {
pos++;
}
// Collect note text until next marker or end
std::string note_text;
while (pos < desc.length()) {
if (desc[pos] == '\n') {
break; // Stop at any newline marker
}
note_text += desc[pos++];
}
// Format note with "Note: " prefix
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
result += word_wrap("Note: " + note_text, MAX_WIDTH, INDENT_SIZE + 6, INDENT_SIZE);
at_line_start = false;
continue;
}
// Regular character - accumulate
at_line_start = false;
current_text += desc[pos++];
}
// Flush any remaining text
if (!current_text.empty()) {
if (!result.empty() && result.back() != '\n') {
result += "\n";
}
result += word_wrap(current_text, MAX_WIDTH, INDENT_SIZE);
}
return result;
}
} // anonymous namespace
// ---- YAML serialization helpers (anonymous namespace) ----
namespace {
/**
* Emit a string as a YAML literal block scalar (|).
* Each line is prefixed with `indent` spaces. Empty lines are preserved.
*/
void emit_block_scalar(std::ostream& os, const std::string& text, int indent) {
os << "|\n";
std::string prefix(indent, ' ');
std::istringstream iss(text);
std::string line;
while (std::getline(iss, line)) {
if (line.empty()) {
os << "\n";
} else {
os << prefix << line << "\n";
}
}
// If the text doesn't end with a newline, there's nothing extra to emit
}
/**
* Return the value double-quoted with escaping if it contains
* YAML-special characters, or unquoted if safe.
*/
std::string yaml_quote_if_needed(const std::string& value) {
if (value.empty()) {
return "\"\"";
}
// Check for YAML boolean keywords (case-insensitive)
std::string lower = value;
std::transform(lower.begin(), lower.end(), lower.begin(),
[](unsigned char c) { return std::tolower(c); });
if (lower == "true" || lower == "false" || lower == "yes" || lower == "no"
|| lower == "on" || lower == "off" || lower == "null" || lower == "~"
|| lower == ".inf" || lower == "-.inf" || lower == ".nan") {
return "\"" + value + "\"";
}
// Quote numeric-looking values so YAML parsers keep them as strings.
// Matches integers (0, -1, 0x1a, 0o17), floats (1.0, -3.14, 1.0e-6), etc.
{
bool all_numeric_chars = true;
for (char c : value) {
if (!std::isdigit(static_cast<unsigned char>(c))
&& c != '.' && c != '-' && c != '+' && c != 'e' && c != 'E'
&& c != 'x' && c != 'X' && c != 'o' && c != 'O'
&& c != 'a' && c != 'b' && c != 'c' && c != 'd' && c != 'f'
&& c != 'A' && c != 'B' && c != 'C' && c != 'D' && c != 'F') {
all_numeric_chars = false;
break;
}
}
if (all_numeric_chars) {
return "\"" + value + "\"";
}
}
// Check for characters that need quoting
bool needs_quoting = false;
for (char c : value) {
if (c == ':' || c == '#' || c == '[' || c == ']' ||
c == '{' || c == '}' || c == '\\' || c == '*' ||
c == '&' || c == '!' || c == '|' || c == '>' ||
c == '\'' || c == '"' || c == '%' || c == '@' ||
c == '`' || c == ',' || c == '\n' || c == '\r') {
needs_quoting = true;
break;
}
}
// Also quote if starts/ends with whitespace or starts with special chars
if (!needs_quoting) {
if (value.front() == ' ' || value.back() == ' ' ||
value.front() == '-' || value.front() == '?' ||
value.front() == '{' || value.front() == '[') {
needs_quoting = true;
}
}
if (!needs_quoting) {
return value;
}
// Double-quote with escaping
std::string result = "\"";
for (char c : value) {
if (c == '"') {
result += "\\\"";
} else if (c == '\\') {
result += "\\\\";
} else if (c == '\n') {
result += "\\n";
} else if (c == '\r') {
result += "\\r";
} else if (c == '\t') {
result += "\\t";
} else {
result += c;
}
}
result += "\"";
return result;
}
} // anonymous namespace (YAML helpers)
// Static member definitions
std::map<std::string, ParameterMetadata> ParameterHelp::registry_;
std::map<std::string, std::string> ParameterHelp::lowercase_to_actual_;
std::once_flag ParameterHelp::init_flag_;
void ParameterHelp::initialize() {
std::call_once(init_flag_, build_registry);
}
void ParameterHelp::build_registry() {
// Create a ReadInput instance to access Input_Item documentation
// Use rank -1 to indicate help-system mode (no MPI operations)
ReadInput reader(-1);
// Build registry from Input_Item objects
const auto& input_lists = reader.get_input_lists();
for (const auto& pair : input_lists) {
const auto& item = pair.second;
ParameterMetadata meta;
meta.name = item.label;
meta.category = item.category;
meta.type = item.type;
meta.description = item.description;
meta.default_value = item.default_value;
meta.unit = item.unit;
meta.availability = item.availability;
// Pre-compute lowercase name for fast fuzzy matching
meta.name_lowercase = to_lowercase(item.label);
registry_[meta.name] = meta;
// Pre-compute lowercase to actual name mapping for O(log n) case-insensitive lookup
lowercase_to_actual_[meta.name_lowercase] = meta.name;
}
}
bool ParameterHelp::show_parameter_help(const std::string& key, std::ostream& os) {
initialize();
// Use optimized case-insensitive lookup
auto it = find_case_insensitive(key);
if (it == registry_.end()) {
return false;
}
const auto& meta = it->second;
// Display formatted help information
os << "\n";
os << "Parameter: " << meta.name << "\n";
os << "Type: " << meta.type << "\n";
if (!meta.default_value.empty()) {
os << "Default: " << meta.default_value << "\n";
}
if (!meta.category.empty()) {
os << "Category: " << meta.category << "\n";
}
if (!meta.unit.empty()) {
os << "Unit: " << meta.unit << "\n";
}
if (!meta.availability.empty()) {
os << "Availability: " << meta.availability << "\n";
}
os << "\nDescription:\n";
// Use structured formatting for description
os << format_structured_description(meta.description) << "\n\n";
return true;
}
std::vector<std::string> ParameterHelp::search_parameters(const std::string& query) {
initialize();
std::vector<std::string> results;
std::string query_lower = to_lowercase(query);
// Search for parameters with case-insensitive substring match
for (const auto& pair : registry_) {
std::string name_lower = to_lowercase(pair.first);
if (name_lower.find(query_lower) != std::string::npos) {
results.push_back(pair.first);
}
}
// Sort results alphabetically
std::sort(results.begin(), results.end());
return results;
}
void ParameterHelp::show_general_help(std::ostream& os) {
os << "\n";
os << "ABACUS - Atomic-orbital Based Ab-initio Computation at UStc\n";
os << "\n";
os << "Usage: abacus [options]\n";
os << " -v, -V, --version Display version information\n";
os << " -i, -I, --info Display detailed build information\n";
os << " -h, --help [param] Display help for parameter (or this message)\n";
os << " -s, --search <query> Search for parameters matching query\n";
os << " --check-input Check input file syntax and exit\n";
os << " --generate-parameters-yaml\n";
os << " Dump all parameter metadata as YAML\n";
os << "\n";
os << "Common INPUT parameters:\n";
os << " calculation - Calculation type (scf, relax, md, nscf, etc.)\n";
os << " basis_type - Basis set type (pw, lcao)\n";
os << " ecutwfc - Energy cutoff for wavefunctions (Ry)\n";
os << " ks_solver - Kohn-Sham solver (cg, dav, genelpa, etc.)\n";
os << " scf_thr - SCF convergence threshold\n";
os << " pseudo_dir - Directory containing pseudopotential files\n";
os << "\n";
os << "For a complete list of parameters, see documentation at:\n";
os << "https://abacus.deepmodeling.com/\n";
os << "\n";
os << "To search for parameters: abacus -s <keyword>\n";
os << "To get help on a parameter: abacus -h <parameter_name>\n";
os << "\n";
}
void ParameterHelp::generate_yaml(std::ostream& os) {
// Create a ReadInput instance to access Input_Item documentation
// Use rank -1 to indicate help-system mode (no MPI operations)
ReadInput reader(-1);
const auto& input_lists = reader.get_input_lists();
os << "# Auto-generated by: abacus --generate-parameters-yaml\n";
os << "# Do not edit manually.\n";
os << "parameters:\n";
for (const auto& pair : input_lists) {
const auto& item = pair.second;
// Skip items without a category (undocumented internal items)
if (item.category.empty()) {
continue;
}
os << " - name: " << yaml_quote_if_needed(item.label) << "\n";
os << " category: " << yaml_quote_if_needed(item.category) << "\n";
os << " type: " << yaml_quote_if_needed(item.type) << "\n";
// Description uses block scalar
os << " description: ";
if (item.description.empty()) {
os << "\"\"\n";
} else {
emit_block_scalar(os, item.description, 6);
}
os << " default_value: " << yaml_quote_if_needed(item.default_value) << "\n";
os << " unit: " << yaml_quote_if_needed(item.unit) << "\n";
os << " availability: " << yaml_quote_if_needed(item.availability) << "\n";
}
}
ParameterMetadata ParameterHelp::get_metadata(const std::string& key) {
initialize();
// Use optimized case-insensitive lookup
auto it = find_case_insensitive(key);
if (it != registry_.end()) {
return it->second; // Return copy
}
// Return empty metadata to indicate not found
return ParameterMetadata();
}
std::string ParameterHelp::to_lowercase(const std::string& str) {
std::string result = str;
std::transform(result.begin(), result.end(), result.begin(),
[](unsigned char c) { return std::tolower(c); });
return result;
}
std::map<std::string, ParameterMetadata>::const_iterator
ParameterHelp::find_case_insensitive(const std::string& key) {
// Try exact match first
auto it = registry_.find(key);
if (it != registry_.end()) {
return it;
}
// Try case-insensitive match using pre-computed mapping (O(log n))
std::string key_lower = to_lowercase(key);
auto lower_it = lowercase_to_actual_.find(key_lower);
if (lower_it != lowercase_to_actual_.end()) {
return registry_.find(lower_it->second);
}
return registry_.end();
}
int ParameterHelp::levenshtein_distance(const std::string& s1, const std::string& s2) {
const size_t len1 = s1.size();
const size_t len2 = s2.size();
// Space-optimized algorithm: only need two rows instead of full matrix
// This reduces memory usage from O(m*n) to O(n)
std::vector<int> prev(len2 + 1);
std::vector<int> curr(len2 + 1);
// Initialize first row
for (size_t j = 0; j <= len2; ++j) {
prev[j] = j;
}
// Calculate distances row by row
for (size_t i = 1; i <= len1; ++i) {
curr[0] = i;
for (size_t j = 1; j <= len2; ++j) {
int cost = (s1[i-1] == s2[j-1]) ? 0 : 1;
curr[j] = std::min({
prev[j] + 1, // deletion
curr[j-1] + 1, // insertion
prev[j-1] + cost // substitution
});
}
std::swap(prev, curr);
}
return prev[len2];
}
std::vector<std::string> ParameterHelp::find_similar_parameters(const std::string& query,
int max_suggestions,
int max_distance) {
initialize();
// If max_distance is 0, return nothing (exact matches are excluded by design)
if (max_distance == 0) {
return std::vector<std::string>();
}
// Store tuples of (effective_distance, parameter_name)
// Effective distance prioritizes prefix/substring matches over pure edit distance
std::vector<std::pair<int, std::string>> candidates;
std::string query_lower = to_lowercase(query);
// Calculate distance for each parameter using pre-computed lowercase names
for (const auto& pair : registry_) {
const auto& meta = pair.second;
const std::string& name_lower = meta.name_lowercase;
int effective_distance;
// Priority 1: Exact prefix match (e.g., "relax" matches "relax_new")
// Give these the lowest effective distance (0)
if (name_lower.size() > query_lower.size() &&
name_lower.compare(0, query_lower.size(), query_lower) == 0 &&
name_lower[query_lower.size()] == '_') {
effective_distance = 0;
}
// Priority 2: Substring match (e.g., "cut" matches "ecutwfc")
// Give these a low effective distance (1)
else if (name_lower.find(query_lower) != std::string::npos) {
effective_distance = 1;
}
// Priority 3: Use Levenshtein distance for fuzzy matching
else {
int distance = levenshtein_distance(query_lower, name_lower);
// Only consider parameters within max_distance
if (distance > max_distance || distance == 0) {
continue; // Skip exact matches (distance 0) and too-distant matches
}
effective_distance = distance + 10; // Add offset to prioritize after prefix/substring
}
candidates.push_back({effective_distance, pair.first});
}
// Sort by effective distance (closest first), then alphabetically
std::sort(candidates.begin(), candidates.end(),
[](const std::pair<int, std::string>& a, const std::pair<int, std::string>& b) {
if (a.first != b.first) {
return a.first < b.first;
}
return a.second < b.second;
});
// Extract parameter names, limit to max_suggestions
std::vector<std::string> results;
for (size_t i = 0; i < candidates.size() && i < static_cast<size_t>(max_suggestions); ++i) {
results.push_back(candidates[i].second);
}
return results;
}
} // namespace ModuleIO
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An electronic structure software based on either plane wave basis or numerical atomic orbitals. (https://github.com/deepmodeling/abacus-develop)
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