no-validate option in cif::Row::assign

include/cif++/Cif++.hpp

@@ -792,7 +792,7 @@ class Row
 	}
 	}
 
 
 	void assign(const std::vector<Item> &values);
 	void assign(const std::vector<Item> &values);
-	void assign(std::string_view name, const std::string &value, bool updateLinked);
+	void assign(std::string_view name, const std::string &value, bool updateLinked, bool validate = true);
 
 
 	bool operator==(const Row &rhs) const
 	bool operator==(const Row &rhs) const
 	{
 	{
@@ -814,7 +814,7 @@ class Row
 	friend std::ostream &operator<<(std::ostream &os, const Row &row);
 	friend std::ostream &operator<<(std::ostream &os, const Row &row);
 
 
   private:
   private:
-	void assign(size_t column, const std::string &value, bool updateLinked);
+	void assign(size_t column, const std::string &value, bool updateLinked, bool validate = true);
 	void assign(const Item &i, bool updateLinked);
 	void assign(const Item &i, bool updateLinked);
 
 
 	static void swap(size_t column, ItemRow *a, ItemRow *b);
 	static void swap(size_t column, ItemRow *a, ItemRow *b);

src/Cif++.cpp

@@ -3009,12 +3009,12 @@ void Row::assign(const Item &value, bool skipUpdateLinked)
 	assign(value.name(), value.value(), skipUpdateLinked);
 	assign(value.name(), value.value(), skipUpdateLinked);
 }
 }
 
 
-void Row::assign(std::string_view name, const std::string &value, bool skipUpdateLinked)
+void Row::assign(std::string_view name, const std::string &value, bool skipUpdateLinked, bool validate)
 {
 {
 	try
 	try
 	{
 	{
 		auto cat = mData->mCategory;
 		auto cat = mData->mCategory;
-		assign(cat->addColumn(name), value, skipUpdateLinked);
+		assign(cat->addColumn(name), value, skipUpdateLinked, validate);
 	}
 	}
 	catch (const std::exception &ex)
 	catch (const std::exception &ex)
 	{
 	{
@@ -3024,7 +3024,7 @@ void Row::assign(std::string_view name, const std::string &value, bool skipUpdat
 	}
 	}
 }
 }
 
 
-void Row::assign(size_t column, const std::string &value, bool skipUpdateLinked)
+void Row::assign(size_t column, const std::string &value, bool skipUpdateLinked, bool validate)
 {
 {
 	if (mData == nullptr)
 	if (mData == nullptr)
 		throw std::logic_error("invalid Row, no data assigning value '" + value + "' to column with index " + std::to_string(column));
 		throw std::logic_error("invalid Row, no data assigning value '" + value + "' to column with index " + std::to_string(column));
@@ -3050,7 +3050,7 @@ void Row::assign(size_t column, const std::string &value, bool skipUpdateLinked)
 	std::string oldStrValue = oldValue ? oldValue : "";
 	std::string oldStrValue = oldValue ? oldValue : "";
 
 
 	// check the value
 	// check the value
-	if (col.mValidator)
+	if (col.mValidator and validate)
 		(*col.mValidator)(value);
 		(*col.mValidator)(value);
 
 
 	// If the field is part of the Key for this Category, remove it from the index
 	// If the field is part of the Key for this Category, remove it from the index

src/Structure.cpp

@@ -109,7 +109,7 @@ void FileImpl::load_data(const char *data, size_t length)
 	//	if (mData.getValidator() == nullptr)
 	//	if (mData.getValidator() == nullptr)
 	mData.loadDictionary("mmcif_pdbx_v50");
 	mData.loadDictionary("mmcif_pdbx_v50");
 	if (not mData.isValid() and cif::VERBOSE >= 0)
 	if (not mData.isValid() and cif::VERBOSE >= 0)
-		std::cerr << "Invalid mmCIF file" << (cif::VERBOSE ? "." : " use --verbose option to see errors") << std::endl;
+		std::cerr << "Invalid mmCIF file" << (cif::VERBOSE > 0 ? "." : " use --verbose option to see errors") << std::endl;
 }
 }
 
 
 void FileImpl::load(const std::filesystem::path &path)
 void FileImpl::load(const std::filesystem::path &path)
@@ -181,7 +181,7 @@ void FileImpl::load(const std::filesystem::path &path)
 	//	if (mData.getValidator() == nullptr)
 	//	if (mData.getValidator() == nullptr)
 	mData.loadDictionary("mmcif_pdbx_v50");
 	mData.loadDictionary("mmcif_pdbx_v50");
 	if (not mData.isValid() and cif::VERBOSE >= 0)
 	if (not mData.isValid() and cif::VERBOSE >= 0)
-		std::cerr << "Invalid mmCIF file" << (cif::VERBOSE ? "." : " use --verbose option to see errors") << std::endl;
+		std::cerr << "Invalid mmCIF file" << (cif::VERBOSE > 0 ? "." : " use --verbose option to see errors") << std::endl;
 }
 }
 
 
 void FileImpl::save(const std::filesystem::path &path)
 void FileImpl::save(const std::filesystem::path &path)
@@ -295,17 +295,14 @@ void Atom::AtomImpl::moveTo(const Point &p)
 
 
 	if (not mClone)
 	if (not mClone)
 	{
 	{
-		set_property("Cartn_x", std::to_string(p.getX()));
-		set_property("Cartn_y", std::to_string(p.getY()));
-		set_property("Cartn_z", std::to_string(p.getZ()));
+		// set_property("Cartn_x", std::to_string(p.getX()));
+		// set_property("Cartn_y", std::to_string(p.getY()));
+		// set_property("Cartn_z", std::to_string(p.getZ()));
+		mRow.assign("Cartn_x", std::to_string(p.getX()), true);
+		mRow.assign("Cartn_y", std::to_string(p.getY()), true);
+		mRow.assign("Cartn_z", std::to_string(p.getZ()), true);
 	}
 	}
 
 
-	//		boost::format kPosFmt("%.3f");
-	//
-	//		mRow["Cartn_x"] = (kPosFmt % p.getX()).str();
-	//		mRow["Cartn_y"] = (kPosFmt % p.getY()).str();
-	//		mRow["Cartn_z"] = (kPosFmt % p.getZ()).str();
-
 	mLocation = p;
 	mLocation = p;
 }
 }