fixed query loading

FittingProtocol.cu

@@ -24,8 +24,10 @@ FittingProtocol::FittingProtocol() {
 }
 
 void FittingProtocol::addQueryFromPdb(const char * file_name){
-	Query query = Query::fromPdb(file_name);
-	queries.push_back(query);
+	if (file_exists(file_name)){
+		Query query = Query::fromPdb(file_name);
+		queries.push_back(query);
+	}
 }
 
 void FittingProtocol::loadTarget(int gpu_index){
@@ -74,7 +76,4 @@ void FittingProtocol::setFileTarget(const char * file_name){
 	if (file_exists(file_name)){
 		target = Target::fromMrc(file_name);
 	}
-	else {
-		std::cout << "File " << file_name << " is not found ..." << std::endl;
-	}
 }

PdbReader.cu

@@ -12,8 +12,11 @@ std::map<std::string,AtomType> atom_symbol_to_type = {{"H",AtomType::H},{"C",Ato
 
 
 PdbReader::PdbReader(const char * path){
+	std::ifstream ifs;
 	ifs.open(path, std::ifstream::in);
+	_path = path;
 	scan_file(ifs);	
+	ifs.close();
 }
 
 PdbReader::~PdbReader() {}
@@ -46,8 +49,8 @@ float4 PdbReader::get_atom(std::string & line){
 int PdbReader::atom_coords_to_device(float4 * d_coords, int gpu_index){
 	RecordType type;
 	std::string line;
-	ifs.clear();
-	ifs.seekg(0,std::ios::beg);
+	std::ifstream ifs;
+	ifs.open(_path, std::ifstream::in);
 	int c = 0;
 	assert(cudaSuccess == cudaSetDevice(gpu_index));
 	float4 current_atom;
@@ -60,6 +63,7 @@ int PdbReader::atom_coords_to_device(float4 * d_coords, int gpu_index){
 			c++;			
 		}
 	}
+	ifs.close();
 	return error;
 }
 

PdbReader.h

@@ -369,7 +369,7 @@ private:
 	void scan_file(std::ifstream & ifs);
 	AtomType get_atom_type(std::string & line);
 	float4 get_atom(std::string & line);
-	std::ifstream ifs;
+	const char * _path;
 	size_t atom_count{0};
 };
 #endif /* PDBREADER_H_ */

Query.cu

@@ -55,25 +55,24 @@ int Query::initGpu(int gpu_index){
 int Query::toGpu(int gpu_index){
 	int ret = 0;
 	if (_source_type == PDB){
-		ret += int(cudaSuccess != cudaSetDevice(gpu_index));
 		ret += _particles.pdb_readers[0]->atom_coords_to_device(_particles.d_data,gpu_index);
 	}
 	return ret;
 }
 
 int Query::loadToGpu(int gpu_index){
-	int ret = 0;
+	int error = 0;
 	if (!_cpu_initiated){
-		ret += initCpu();
+		error += initCpu();
 	}
-	assert(ret != 0);
+	assert(error == 0);
 	if (!_gpu_initiated){
-		ret += initGpu(gpu_index);
+		error += initGpu(gpu_index);
 	}
-	assert(ret != 0);
+	assert(error == 0);
 	toGpu(gpu_index);
-	assert(ret != 0);
-	return ret;
+	assert(error == 0);
+	return error;
 }
 
 int Query::fromGpu(){return 0;}

Target.cu

@@ -22,18 +22,18 @@ size_t Target::getCpuMem(){
 }
 
 int Target::loadToGpu(int gpu_index){
-	int ret = 0;
+	int error = 0;
 	if (!_cpu_initiated){
-		ret += initCpu();
+		error += initCpu();
 	}
-	assert(ret != 0);
+	assert(error == 0);
 	if (!_gpu_initiated){
-		ret += initGpu(gpu_index);
+		error += initGpu(gpu_index);
 	}
-	assert(ret != 0);
-	ret += toGpu(gpu_index);
-	assert(ret != 0);
-	return ret;
+	assert(error == 0);
+	error += toGpu(gpu_index);
+	assert(error == 0);
+	return error;
 }
 
 int Target::initCpu(){

ccl_test.cu

@@ -36,7 +36,7 @@ BOOST_AUTO_TEST_CASE(fitting_protocol)
 	protocol.printGPUInfo();
 	protocol.setFileTarget("test/TauA_3.47A_map.mrc");
 	protocol.loadTarget(0);
-	protocol.addQueryFromPdb("test/TauA.pdb");
+	protocol.addQueryFromPdb("test/tauA.pdb");
 	protocol.loadQueries(0);
 //		std::pair<float3,float3> effective_translational_shift;
 //		effective_translational_shift.first = {0,0,0};

util.h

@@ -52,6 +52,7 @@ inline bool file_exists (const std::string& name) {
         fclose(file);
         return true;
     } else {
+    	std::cout << "File " << name << " is not found ..." << std::endl;
         return false;
     }
 }