Commit 12ade1b2 authored by Jens Wehner's avatar Jens Wehner

fixed compiler warnings

parent 203ee104
......@@ -69,7 +69,7 @@ class CsgApplication : public tools::Application {
/// \brief called after topology was loaded
virtual bool EvaluateTopology(Topology *top, Topology *top_ref = nullptr) {
virtual bool EvaluateTopology(Topology *, Topology * = nullptr) {
return true;
}
......
......@@ -78,8 +78,8 @@ class NBList : public PairList<Bead *, BeadPair> {
const double dist));
/// standard match function
static bool match_always(Bead *b1, Bead *b2, const Eigen::Vector3d &r,
const double dist) {
static bool match_always(Bead *, Bead *, const Eigen::Vector3d &,
const double) {
return true;
}
......
......@@ -95,11 +95,9 @@ class NBList_3Body : public TripleList<Bead *, BeadTriple> {
const double dist23));
/// standard match function
static bool match_always(Bead *b1, Bead *b2, Bead *b3,
const Eigen::Vector3d &r12,
const Eigen::Vector3d &r13,
const Eigen::Vector3d &r23, const double dist12,
const double dist13, const double dist23) {
static bool match_always(Bead *, Bead *, Bead *, const Eigen::Vector3d &,
const Eigen::Vector3d &, const Eigen::Vector3d &,
const double, const double, const double) {
return true;
}
......
......@@ -31,9 +31,6 @@ class PDBWriter : public TrajectoryWriter {
void Open(std::string file, bool bAppend = false) override;
void Close() override;
void RegisteredAt(
tools::ObjectFactory<std::string, TrajectoryWriter> &factory) {}
void Write(Topology *conf) override;
template <class T>
......@@ -52,7 +49,7 @@ class PDBWriter : public TrajectoryWriter {
std::string getName(Bead *bead) { return bead->getName(); }
template <class T, class Atom>
std::string getResname(T &container, Atom &atom) {
std::string getResname(T &container, Atom &) {
return container.getType();
}
std::string getResname(Topology &conf, Bead *bead);
......@@ -64,13 +61,13 @@ class PDBWriter : public TrajectoryWriter {
long int getId(Bead *bead) { return bead->getId(); }
template <class T, class Atom>
int getResId(T &container, Atom &atom) {
int getResId(T &container, Atom &) {
return container.getId();
}
long int getResId(Topology &conf, Bead *bead) { return bead->getResnr() + 1; }
long int getResId(Topology &, Bead *bead) { return bead->getResnr() + 1; }
template <class Atom>
void writeSymmetry(Atom &atom) {
void writeSymmetry(Atom &) {
return;
}
void writeSymmetry(Bead *bead);
......
......@@ -31,35 +31,32 @@ class PotentialFunction {
// save parameters to the file
virtual void SaveParam(const std::string &filename);
// write potential table
virtual void SavePotTab(const std::string &filename, const double step);
virtual void SavePotTab(const std::string &filename, double step);
// write potential table for specified interval
virtual void SavePotTab(const std::string &filename, const double step,
const double rmin, const double rcut);
virtual void SavePotTab(const std::string &filename, double step, double rmin,
double rcut);
// set all parameters
void setParam(const Eigen::VectorXd &param) { _lam = param; }
// set ith parameter
void setParam(const long int i, const double val) { _lam(i) = val; }
void setParam(long int i, double val) { _lam(i) = val; }
// set ith parameter among those to be optimized
virtual void setOptParam(const long int i, const double val) {
setParam(i, val);
}
virtual void setOptParam(long int i, double val) { setParam(i, val); }
// set minimum r value to avoid large values
void setMinDist(const double min) { _min = min; }
void setMinDist(double min) { _min = min; }
// set cut-off value
void setCutOffDist(const double cutoff) { _cut_off = cutoff; }
void setCutOffDist(double cutoff) { _cut_off = cutoff; }
// calculate function
virtual double CalculateF(const double r) const = 0;
virtual double CalculateF(double r) const = 0;
// calculate first derivative w.r.t. ith parameter
virtual double CalculateDF(const long int i, const double r) const = 0;
virtual double CalculateDF(long int i, double r) const = 0;
// calculate second derivative w.r.t. ith parameter
virtual double CalculateD2F(const long int i, const long int j,
const double r) const = 0;
virtual double CalculateD2F(long int i, long int j, double r) const = 0;
// return parameter
Eigen::VectorXd &Params() { return _lam; }
// return ith parameter
double getParam(const long int i) const { return _lam(i); }
double getParam(long int i) const { return _lam(i); }
// return ith parameter among those to be optimized
virtual double getOptParam(const long int i) const { return getParam(i); }
virtual double getOptParam(long int i) const { return getParam(i); }
// return size of parameters
long int getParamSize() const { return _lam.size(); }
// return size of parameters to be optimized
......@@ -69,8 +66,7 @@ class PotentialFunction {
double getMinDist() const { return _min; }
protected:
PotentialFunction(const std::string &name_, const int nlam_,
const double min_, const double max_);
PotentialFunction(const std::string &name, int nlam, double min, double max);
std::string _name;
Eigen::VectorXd _lam;
......
......@@ -67,7 +67,7 @@ class PotentialFunctionCBSPL : public PotentialFunction {
double _dr;
Eigen::VectorXd _rbreak;
Eigen::MatrixXd _M;
Eigen::Matrix4d _M;
};
} // namespace csg
} // namespace votca
......
......@@ -28,16 +28,15 @@ namespace csg {
// with c12,c6 parameters
class PotentialFunctionLJ126 : public PotentialFunction {
public:
PotentialFunctionLJ126(const std::string &name_, const double min_ = 0.0,
const double max_ = 10.0);
PotentialFunctionLJ126(const std::string &name, double min = 0.0,
double max = 10.0);
~PotentialFunctionLJ126() override = default;
// calculate function value for given r
double CalculateF(const double r) const override;
double CalculateF(double r) const override;
// calculate first derivative w.r.t. ith parameter
double CalculateDF(const long int i, const double r) const override;
double CalculateDF(long int i, double r) const override;
// calculate second derivative w.r.t. ith parameter
double CalculateD2F(const long int i, const long int j,
const double r) const override;
double CalculateD2F(long int i, long int j, double r) const override;
};
} // namespace csg
} // namespace votca
......
......@@ -25,16 +25,15 @@ namespace csg {
// with c12,c6 parameters
class PotentialFunctionLJG : public PotentialFunction {
public:
PotentialFunctionLJG(const std::string &name_, const double min_ = 0.0,
const double max_ = 10.0);
PotentialFunctionLJG(const std::string &name, double min = 0.0,
double max = 10.0);
~PotentialFunctionLJG() override = default;
// calculate function value for given r
double CalculateF(const double r) const override;
double CalculateF(double r) const override;
// calculate first derivative w.r.t. ith parameter
double CalculateDF(const long int i, const double r) const override;
double CalculateDF(long int i, double r) const override;
// calculate second derivative w.r.t. ith parameter
double CalculateD2F(const long int i, const long int j,
const double r) const override;
double CalculateD2F(long int i, long int j, double r) const override;
};
} // namespace csg
} // namespace votca
......
......@@ -32,10 +32,10 @@ class TrajectoryWriter {
TrajectoryWriter() = default;
virtual ~TrajectoryWriter() = default;
virtual void Open(std::string file, bool bAppend = false) {}
virtual void Open(std::string, bool = false) {}
virtual void Close(){};
virtual void Write(Topology *top) {}
virtual void Write(Topology *) {}
static void RegisterPlugins(void);
};
......
......@@ -31,9 +31,6 @@ class XYZWriter : public TrajectoryWriter {
void Open(std::string file, bool bAppend = false) override;
void Close() override;
void RegisteredAt(
tools::ObjectFactory<std::string, TrajectoryWriter> &factory) {}
void Write(Topology *conf) override;
template <class T>
......
......@@ -51,14 +51,13 @@ int main(int argc, char **argv) {
return app.Exec(argc, argv);
}
void CsgTestApp::EvalConfiguration(Topology *top, Topology *top_ref) {
void CsgTestApp::EvalConfiguration(Topology *top, Topology *) {
BeadList b;
b.Generate(*top, "*");
NBListGrid nb;
nb.setCutoff(_cut_off);
nb.Generate(b);
NBList::iterator i;
for (i = nb.begin(); i != nb.end(); ++i) {
for (NBList::iterator i = nb.begin(); i != nb.end(); ++i) {
_rdf.Process((*i)->dist());
}
}
......@@ -70,7 +69,7 @@ void CsgTestApp::Initialize() {
"the cutoff");
}
void CsgTestApp::BeginEvaluate(Topology *top, Topology *top_ref) {
void CsgTestApp::BeginEvaluate(Topology *, Topology *) {
_cut_off = OptionsMap()["c"].as<double>();
_rdf.Initialize(0, _cut_off, 50);
}
......
......@@ -84,7 +84,7 @@ class RDFWorker : public CsgApplication::Worker {
public:
~RDFWorker() override = default;
// override EvalConfiguration with your analysis routine
void EvalConfiguration(Topology *top, Topology *top_ref) override;
void EvalConfiguration(Topology *, Topology *) override;
// data belonging to this particular worker
votca::tools::HistogramNew _rdf;
double _cut_off;
......@@ -103,7 +103,7 @@ void CsgTestApp::Initialize() {
"the cutoff");
}
void CsgTestApp::BeginEvaluate(Topology *top, Topology *top_ref) {
void CsgTestApp::BeginEvaluate(Topology *, Topology *) {
_cut_off = OptionsMap()["c"].as<double>();
_rdf.Initialize(0, _cut_off, 50);
}
......@@ -123,14 +123,13 @@ CsgApplication::Worker *CsgTestApp::ForkWorker() {
// EvalConfiguration does the actual calculation
// you won't see any explicit threaded stuff here
void RDFWorker::EvalConfiguration(Topology *top, Topology *top_ref) {
void RDFWorker::EvalConfiguration(Topology *top, Topology *) {
BeadList b;
b.Generate(*top, "*");
NBListGrid nb;
nb.setCutoff(_cut_off);
nb.Generate(b);
NBList::iterator i;
for (i = nb.begin(); i != nb.end(); ++i) {
for (NBList::iterator i = nb.begin(); i != nb.end(); ++i) {
_rdf.Process((*i)->dist());
}
}
......
......@@ -37,10 +37,10 @@ class AnalysisTool {
AnalysisTool() = default;
virtual ~AnalysisTool() = default;
virtual void Register(std::map<std::string, AnalysisTool *> &lib) {}
virtual void Register(std::map<std::string, AnalysisTool *> &lib) = 0;
virtual void Command(BondedStatistics &bs, const std::string &cmd,
std::vector<std::string> &args){};
virtual void Help(const std::string &cmd, std::vector<std::string> &args){};
std::vector<std::string> &args) = 0;
virtual void Help(const std::string &cmd, std::vector<std::string> &args) = 0;
};
} // namespace csg
......
......@@ -22,19 +22,18 @@ using namespace votca::tools;
namespace votca {
namespace csg {
void BondedStatistics::BeginCG(Topology *top, Topology *top_atom) {
void BondedStatistics::BeginCG(Topology *top, Topology *) {
InteractionContainer &ic = top->BondedInteractions();
InteractionContainer::iterator ia;
_bonded_values.clear();
for (ia = ic.begin(); ia != ic.end(); ++ia) {
for (InteractionContainer::iterator ia = ic.begin(); ia != ic.end(); ++ia) {
_bonded_values.CreateArray((*ia)->getName());
}
}
void BondedStatistics::EndCG() {}
void BondedStatistics::EvalConfiguration(Topology *conf, Topology *conv_atom) {
void BondedStatistics::EvalConfiguration(Topology *conf, Topology *) {
InteractionContainer &ic = conf->BondedInteractions();
InteractionContainer::iterator ia;
......
......@@ -56,7 +56,7 @@ void StdAnalysis::Command(BondedStatistics &bs, const std::string &cmd,
}
}
void StdAnalysis::Help(const std::string &cmd, std::vector<std::string> &args) {
void StdAnalysis::Help(const std::string &cmd, std::vector<std::string> &) {
if (cmd == "vals") {
std::cout
<< "vals <file> <selection>\n"
......
......@@ -435,7 +435,7 @@ CsgApplication::Worker *CsgApplication::ForkWorker(void) {
return nullptr;
}
void CsgApplication::MergeWorker(CsgApplication::Worker *worker) {
void CsgApplication::MergeWorker(CsgApplication::Worker *) {
throw std::runtime_error("MergeWorker not implemented in application");
}
......
......@@ -163,7 +163,7 @@ bool DLPOLYTopologyReader::ReadTopology(string file, Topology &top) {
_fname = file;
}
fl.open(_fname.c_str());
fl.open(_fname);
if (!fl.is_open()) {
throw std::runtime_error("Error on opening dlpoly file '" + _fname + "'");
......@@ -219,8 +219,7 @@ bool DLPOLYTopologyReader::ReadTopology(string file, Topology &top) {
#endif
// read molecule
unique_ptr<long int[]> id_map =
unique_ptr<long int[]>{new long int[natoms]};
std::vector<int> id_map(natoms);
for (int i = 0; i < natoms;) { // i is altered in repeater loop
stringstream sl(_NextKeyline(fl, WhiteSpace));
......
......@@ -23,8 +23,7 @@ namespace csg {
using namespace std;
void GMXTrajectoryWriter::Open(string file, bool bAppend) {
// char c[1] = bAppend ? "a" : "w";
void GMXTrajectoryWriter::Open(string file, bool) {
_file = open_trx((char *)file.c_str(), "w");
}
......
......@@ -38,7 +38,7 @@ class GMXTrajectoryWriter : public TrajectoryWriter {
public:
GMXTrajectoryWriter() = default;
void Open(std::string file, bool bAppend = false) override;
void Open(std::string file, bool = false) override;
void Close() override;
void Write(Topology *conf) override;
......
......@@ -121,7 +121,7 @@ bool LAMMPSDataReader::NextFrame(Topology &top) {
} else if (fields.size() == 2) {
MatchTwoFieldLabels_(fields, top);
} else if (fields.size() == 3) {
MatchThreeFieldLabels_(fields, top);
MatchThreeFieldLabels_(fields);
} else if (fields.size() == 4) {
MatchFourFieldLabels_(fields, top);
} else if (fields.size() != 0) {
......@@ -212,8 +212,7 @@ bool LAMMPSDataReader::MatchTwoFieldLabels_(vector<string> fields,
return true;
}
bool LAMMPSDataReader::MatchThreeFieldLabels_(vector<string> fields,
Topology &top) {
bool LAMMPSDataReader::MatchThreeFieldLabels_(vector<string> fields) {
string label = fields.at(1) + " " + fields.at(2);
if (label == "atom types") {
ReadNumTypes_(fields, "atom");
......
......@@ -86,7 +86,7 @@ class LAMMPSDataReader : public TrajectoryReader, public TopologyReader {
bool MatchOneFieldLabel_(std::vector<std::string> fields, Topology &top);
bool MatchTwoFieldLabels_(std::vector<std::string> fields, Topology &top);
bool MatchThreeFieldLabels_(std::vector<std::string> fields, Topology &top);
bool MatchThreeFieldLabels_(std::vector<std::string> fields);
bool MatchFourFieldLabels_(std::vector<std::string> fields, Topology &top);
void ReadBox_(std::vector<std::string> fields, Topology &top);
......
......@@ -71,11 +71,11 @@ bool LAMMPSDumpReader::NextFrame(Topology &top) {
throw std::ios_base::failure("unexpected line in lammps file:\n" + line);
}
if (line.substr(6, 8) == "TIMESTEP") {
ReadTimestep(top, line);
ReadTimestep(top);
} else if (line.substr(6, 15) == "NUMBER OF ATOMS") {
ReadNumAtoms(top, line);
ReadNumAtoms(top);
} else if (line.substr(6, 10) == "BOX BOUNDS") {
ReadBox(top, line);
ReadBox(top);
} else if (line.substr(6, 5) == "ATOMS") {
ReadAtoms(top, line);
break;
......@@ -96,7 +96,7 @@ bool LAMMPSDumpReader::NextFrame(Topology &top) {
;
}
void LAMMPSDumpReader::ReadTimestep(Topology &top, string itemline) {
void LAMMPSDumpReader::ReadTimestep(Topology &top) {
string s;
getline(_fl, s);
boost::algorithm::trim(s);
......@@ -104,7 +104,7 @@ void LAMMPSDumpReader::ReadTimestep(Topology &top, string itemline) {
cout << "Reading frame, timestep " << top.getStep() << endl;
}
void LAMMPSDumpReader::ReadBox(Topology &top, string itemline) {
void LAMMPSDumpReader::ReadBox(Topology &top) {
string s;
Eigen::Matrix3d m = Eigen::Matrix3d::Zero();
......@@ -124,7 +124,7 @@ void LAMMPSDumpReader::ReadBox(Topology &top, string itemline) {
top.setBox(m * tools::conv::ang2nm);
}
void LAMMPSDumpReader::ReadNumAtoms(Topology &top, string itemline) {
void LAMMPSDumpReader::ReadNumAtoms(Topology &top) {
string s;
getline(_fl, s);
boost::algorithm::trim(s);
......
......@@ -52,9 +52,9 @@ class LAMMPSDumpReader : public TrajectoryReader, public TopologyReader {
void Close() override;
private:
void ReadTimestep(Topology &top, std::string itemline);
void ReadBox(Topology &top, std::string itemline);
void ReadNumAtoms(Topology &top, std::string itemline);
void ReadTimestep(Topology &top);
void ReadBox(Topology &top);
void ReadNumAtoms(Topology &top);
void ReadAtoms(Topology &top, std::string itemline);
std::ifstream _fl;
......
......@@ -30,9 +30,6 @@ class LAMMPSDumpWriter : public TrajectoryWriter {
void Open(std::string file, bool bAppend = false) override;
void Close() override;
void RegisteredAt(
tools::ObjectFactory<std::string, TrajectoryWriter> &factory) {}
void Write(Topology *conf) override;
private:
......
......@@ -125,14 +125,14 @@ void XMLTopologyReader::ParseMolecules(tools::Property &p) {
"The defined list of beads only works for pure xml topology, "
"without 'base' attribute.");
}
ParseMolecule(it, molname, nbeads, nmols);
ParseMolecule(it, molname, nmols);
}
}
}
}
void XMLTopologyReader::ParseMolecule(tools::Property &p, string molname,
int nbeads, int nmols) {
int nmols) {
vector<XMLBead *> xmlBeads;
vector<int> xmlResidues;
for (auto &it : p) {
......
......@@ -94,8 +94,7 @@ class XMLTopologyReader : public TopologyReader {
void ParseBeadTypes(tools::Property &el);
void ParseBonded(tools::Property &el);
void ParseBox(tools::Property &p);
void ParseMolecule(tools::Property &p, std::string molname, int nbeads,
int nmols);
void ParseMolecule(tools::Property &p, std::string molname, int nmols);
void ParseBond(tools::Property &p);
void ParseAngle(tools::Property &p);
void ParseDihedral(tools::Property &p);
......
......@@ -26,13 +26,13 @@ using namespace votca::tools;
namespace votca {
namespace csg {
PotentialFunction::PotentialFunction(const string &name_, const int nlam_,
const double min_, const double max_) {
PotentialFunction::PotentialFunction(const string &name, int nlam, double min,
double max) {
_name = name_;
_lam = Eigen::VectorXd::Zero(nlam_);
_min = min_;
_cut_off = max_;
_name = name;
_lam = Eigen::VectorXd::Zero(nlam);
_min = min;
_cut_off = max;
}
void PotentialFunction::setParam(string filename) {
......@@ -68,7 +68,7 @@ void PotentialFunction::SaveParam(const string &filename) {
param.Save(filename);
}
void PotentialFunction::SavePotTab(const string &filename, const double step) {
void PotentialFunction::SavePotTab(const string &filename, double step) {
int ngrid = (int)((_cut_off - _min) / step + 1.00000001);
Table pot_tab;
pot_tab.SetHasYErr(false);
......@@ -84,8 +84,8 @@ void PotentialFunction::SavePotTab(const string &filename, const double step) {
pot_tab.Save(filename);
}
void PotentialFunction::SavePotTab(const string &filename, const double step,
const double rmin, const double rcut) {
void PotentialFunction::SavePotTab(const string &filename, double step,
double rmin, double rcut) {
int ngrid = (int)((rcut - rmin) / step + 1.00000001);
Table pot_tab;
pot_tab.SetHasYErr(false);
......
......@@ -26,11 +26,9 @@ using namespace votca::tools;
namespace votca {
namespace csg {
PotentialFunctionCBSPL::PotentialFunctionCBSPL(const string &name_,
const int nlam_,
const double min_,
const double max_)
: PotentialFunction(name_, nlam_, min_, max_) {
PotentialFunctionCBSPL::PotentialFunctionCBSPL(const string &name, int nlam,
double min, double max)
: PotentialFunction(name, nlam, min, max) {
/* Here nlam_ is the total number of coeff values that are to be optimized
* To ensure that potential and force go to zero smoothly near cut-off,
......@@ -60,7 +58,7 @@ PotentialFunctionCBSPL::PotentialFunctionCBSPL(const string &name_,
}
// exclude knots corresponding to r <= _min
_nexcl = min((long int)(_min / _dr), _nbreak - 2) + 1;
_nexcl = std::min((long int)(_min / _dr), _nbreak - 2) + 1;
// account for finite numerical division of _min/_dr
// e.g. 0.24/0.02 may result in 11.99999999999999
......@@ -86,7 +84,7 @@ PotentialFunctionCBSPL::PotentialFunctionCBSPL(const string &name_,
"3. Use more knot values.\n");
}
_M = Eigen::MatrixXd::Zero(4, 4);
_M = Eigen::Matrix4d::Zero();
_M(0, 0) = 1.0;
_M(0, 1) = 4.0;
_M(0, 2) = 1.0;
......@@ -156,15 +154,13 @@ void PotentialFunctionCBSPL::SaveParam(const string &filename) {
param.Save(filename);
}
void PotentialFunctionCBSPL::SavePotTab(const string &filename,
const double step, const double rmin,
const double rcut) {
void PotentialFunctionCBSPL::SavePotTab(const string &filename, double step,
double rmin, double rcut) {
extrapolExclParam();
PotentialFunction::SavePotTab(filename, step, rmin, rcut);
}
void PotentialFunctionCBSPL::SavePotTab(const string &filename,
const double step) {
void PotentialFunctionCBSPL::SavePotTab(const string &filename, double step) {
extrapolExclParam();
PotentialFunction::SavePotTab(filename, step);
}
......@@ -198,17 +194,17 @@ void PotentialFunctionCBSPL::extrapolExclParam() {
}
}
void PotentialFunctionCBSPL::setOptParam(const long int i, const double val) {
void PotentialFunctionCBSPL::setOptParam(long int i, double val) {
_lam(i + _nexcl) = val;
}
double PotentialFunctionCBSPL::getOptParam(const long int i) const {
double PotentialFunctionCBSPL::getOptParam(long int i) const {
return _lam(i + _nexcl);
}
double PotentialFunctionCBSPL::CalculateF(const double r) const {
double PotentialFunctionCBSPL::CalculateF(double r) const {
if (r <= _cut_off) {
......@@ -217,12 +213,12 @@ double PotentialFunctionCBSPL::CalculateF(const double r) const {
double rk = (double)indx * _dr;
double t = (r - rk) / _dr;
Eigen::VectorXd R = Eigen::VectorXd::Zero(4);
Eigen::Vector4d R = Eigen::Vector4d::Zero();
R(0) = 1.0;
R(1) = t;
R(2) = t * t;
R(3) = t * t * t;
Eigen::VectorXd B = _lam.segment(indx, 4);
Eigen::Vector4d B = _lam.segment<4>(indx);
u += ((R.transpose() * _M) * B).value();
return u;
......@@ -232,8 +228,7 @@ double PotentialFunctionCBSPL::CalculateF(const double r) const {
}
// calculate first derivative w.r.t. ith parameter
double PotentialFunctionCBSPL::CalculateDF(const long int i,
const double r) const {
double PotentialFunctionCBSPL::CalculateDF(long int i, double r) const {
// since first _nexcl parameters are not optimized for stability reasons
......@@ -248,7 +243,7 @@ double PotentialFunctionCBSPL::CalculateDF(const long int i,
if (i_opt >= indx && i_opt <= indx + 3) {
Eigen::VectorXd R = Eigen::VectorXd::Zero(4);
Eigen::Vector4d R = Eigen::Vector4d::Zero();
double t = (r - rk) / _dr;
......@@ -257,7 +252,7 @@ double PotentialFunctionCBSPL::CalculateDF(const long int i,
R(2) = t * t;
R(3) = t * t * t;
Eigen::VectorXd RM = R.transpose() * _M;
Eigen::Vector4d RM = R.transpose() * _M;
return RM(i_opt - indx);
......@@ -271,8 +266,7 @@ double PotentialFunctionCBSPL::CalculateDF(const long int i,
}
// calculate second derivative w.r.t. ith parameter
double PotentialFunctionCBSPL::CalculateD2F(const long int i, const long int j,
const double r) const {
double PotentialFunctionCBSPL::CalculateD2F(long int, long int, double) const {
return 0.0;
}
......
......@@ -21,9 +21,8 @@ using namespace std;
namespace votca {
namespace csg {
PotentialFunctionLJ126::PotentialFunctionLJ126(const string &name_,
const double min_,
const double max_)
PotentialFunctionLJ126::PotentialFunctionLJ126(const string &name_, double min_,
double max_)
: PotentialFunction(name_, 2, min_, max_) {}
double PotentialFunctionLJ126::CalculateF(const double r) const {
......@@ -36,8 +35,7 @@ double PotentialFunctionLJ126::CalculateF(const double r) const {
}
// calculate first derivative w.r.t. ith parameter
double PotentialFunctionLJ126::CalculateDF(const long int i,
const double r) const {
double PotentialFunctionLJ126::CalculateDF(long int i, double r) const {