Merge pull request #309 from cniethammer/improve_log_output_site_para…

…meters Add log output for site parameters when reading xml input configuration
ls1mardyn · May 24, 2024 · baff96a · baff96a
2 parents 269b91e + 550a158
commit baff96a
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Showing 2 changed files with 19 additions and 8 deletions.
diff --git a/src/molecules/Component.cpp b/src/molecules/Component.cpp
@@ -31,11 +31,11 @@ void Component::readXML(XMLfileUnits& xmlconfig) {
 	Log::global_log->info() << "Reading in component" << std::endl;
 	unsigned int cid = 0;
 	xmlconfig.getNodeValue( "@id", cid );
-	Log::global_log->info() << "Component ID:" << cid << std::endl;
+	Log::global_log->info() << "Component ID: " << cid << std::endl;
 	setID(cid - 1);
 	std::string name;
 	xmlconfig.getNodeValue( "@name", name );
-	Log::global_log->info() << "Component name:" << name << std::endl;
+	Log::global_log->info() << "Component name: " << name << std::endl;
 	setName(name);
 
 	XMLfile::Query query = xmlconfig.query( "site" );

diff --git a/src/molecules/Site.h b/src/molecules/Site.h
@@ -51,16 +51,17 @@ class Site {
 	   \endcode
 	 */
 	virtual void readXML(XMLfileUnits& xmlconfig) {
+		if (!xmlconfig.getNodeValue("@name", _name)) {
+			Log::global_log->warning() << "Cannot find site name. Defaulting to type." << std::endl;
+			xmlconfig.getNodeValue("@type", _name);
+		}
+		Log::global_log->info() << "Site name: " << _name << std::endl;
 		xmlconfig.getNodeValueReduced("coords/x", _r[0]);
 		xmlconfig.getNodeValueReduced("coords/y", _r[1]);
 		xmlconfig.getNodeValueReduced("coords/z", _r[2]);
+		Log::global_log->info() << "Site coordinates: (x, y, z) = (" << _r[0] << ", " << _r[1] << ", " << _r[2] << ")" << std::endl;
 		xmlconfig.getNodeValueReduced("mass", _m);
-
-		if (!xmlconfig.getNodeValue("@name", _name)) {
-			Log::global_log->error() << "Cannot find site name. Defaulting to type." << std::endl;
-			xmlconfig.getNodeValue("@type", _name);
-		}
-
+		Log::global_log->info() << "Site mass: " << _m << std::endl;
 	}
 
 	virtual ~Site() {}
@@ -124,9 +125,11 @@ class LJcenter : public Site {
 	 */
 	void readXML(XMLfileUnits& xmlconfig) {
 		Site::readXML(xmlconfig);
+		Log::global_log->info() << "Site type: Lennard-Jones 12-6" << std::endl;
 		xmlconfig.getNodeValueReduced("epsilon", _epsilon);
 		xmlconfig.getNodeValueReduced("sigma", _sigma);
 		xmlconfig.getNodeValue("shifted", _shiftRequested);
+		Log::global_log->info() << "Site parameters: epsilon = " << _epsilon << ", sigma: " << _sigma << ", shifted: " << _shiftRequested << std::endl;
 	}
 
 	/// write to stream
@@ -191,7 +194,9 @@ class Charge : public Site {
 	 */
 	void readXML(XMLfileUnits& xmlconfig) {
 		Site::readXML(xmlconfig);
+		Log::global_log->info() << "Site type: Charge" << std::endl;
 		xmlconfig.getNodeValueReduced("charge", _q);
+		Log::global_log->info() << "Site parameters: charge = " << _q << std::endl;
 	}
 
 	/// write to stream
@@ -312,6 +317,7 @@ class Dipole : public OrientedSite {
 	 */
 	void readXML(XMLfileUnits& xmlconfig) {
 		Site::readXML(xmlconfig);
+		Log::global_log->info() << "Site type: Dipole" << std::endl;
 		bool bAngleInput = true;
 		double theta, phi;
 		bAngleInput = bAngleInput && xmlconfig.getNodeValueReduced("dipolemoment/theta", theta);
@@ -324,7 +330,9 @@ class Dipole : public OrientedSite {
 			xmlconfig.getNodeValueReduced("dipolemoment/z", _e[2]);
 			normalize_e();
 		}
+		Log::global_log->info() << "Site parameters: dipole moment (ex, ey, ez) = (" << _e[0] << ", " << _e[1] << ", " << _e[2] << ")" << std::endl;
 		xmlconfig.getNodeValueReduced("dipolemoment/abs", _abs);
+		Log::global_log->info() << "Site parameters: dipole moment abs = " << _abs << std::endl;
 	}
 
 	double absMy() const { return abs(); }  /**< get the absolute value of the dipole moment. */
@@ -374,6 +382,7 @@ class Quadrupole : public OrientedSite {
 	 */
 	void readXML(XMLfileUnits& xmlconfig) {
 		Site::readXML(xmlconfig);
+		Log::global_log->info() << "Site type: Quadrupole" << std::endl;
 		bool bAngleInput = true;
 		double theta, phi;
 		bAngleInput = bAngleInput && xmlconfig.getNodeValueReduced("quadrupolemoment/theta", theta);
@@ -386,7 +395,9 @@ class Quadrupole : public OrientedSite {
 			xmlconfig.getNodeValueReduced("quadrupolemoment/z", _e[2]);
 			normalize_e();
 		}
+		Log::global_log->info() << "Site parameters: quadrupole moment (ex, ey, ez) = (" << _e[0] << ", " << _e[1] << ", " << _e[2] << ")" << std::endl;
 		xmlconfig.getNodeValueReduced("quadrupolemoment/abs", _abs);
+		Log::global_log->info() << "Site parameters: quadrupole moment (abs) = " << _abs << std::endl;
 	}
 
 	double absQ() const { return abs(); }  /**< get the absolute value of the quadrupole moment. */