Commit 8d33f9f6 authored by Joshua Scott Brown's avatar Joshua Scott Brown

Placed potential function sin namespace

parent 08a1febe
Pipeline #46292284 canceled with stages
in 16 minutes and 47 seconds
......@@ -21,6 +21,8 @@
#include <Eigen/Dense>
#include <string>
namespace votca {
namespace csg {
class PotentialFunction {
public:
virtual ~PotentialFunction() {}
......@@ -73,5 +75,6 @@ class PotentialFunction {
double _cut_off;
double _min;
};
}
}
#endif
......@@ -22,6 +22,9 @@
#include <math.h>
#include <votca/tools/table.h>
namespace votca {
namespace csg {
class PotentialFunctionCBSPL : public PotentialFunction {
public:
PotentialFunctionCBSPL(const std::string& name_, const int nlam_,
......@@ -65,5 +68,6 @@ class PotentialFunctionCBSPL : public PotentialFunction {
Eigen::MatrixXd _M;
};
}
}
#endif
......@@ -22,6 +22,8 @@
#include <math.h>
#include <votca/tools/table.h>
namespace votca {
namespace csg {
// LJ 12-6 potential class
// with c12,c6 parameters
class PotentialFunctionLJ126 : public PotentialFunction {
......@@ -36,5 +38,6 @@ class PotentialFunctionLJ126 : public PotentialFunction {
// calculate second derivative w.r.t. ith parameter
double CalculateD2F(const int i, const int j, const double r) const;
};
}
}
#endif
......@@ -19,6 +19,8 @@
#define POTENTIALFUNCTIONLJG_H
#include "potentialfunction.h"
namespace votca {
namespace csg {
// LJ 12-6 potential class
// with c12,c6 parameters
class PotentialFunctionLJG : public PotentialFunction {
......@@ -33,5 +35,6 @@ class PotentialFunctionLJG : public PotentialFunction {
// calculate second derivative w.r.t. ith parameter
double CalculateD2F(const int i, const int j, const double r) const;
};
}
}
#endif /* POTFUNCTION_LJG_H */
......@@ -23,6 +23,9 @@
using namespace std;
using namespace votca::tools;
namespace votca {
namespace csg {
PotentialFunction::PotentialFunction(const string& name_, const int nlam_,
const double min_, const double max_) {
......@@ -92,3 +95,5 @@ void PotentialFunction::SavePotTab(const string& filename, const double step,
pot_tab.set(i, rcut, CalculateF(rcut), flag);
pot_tab.Save(filename);
}
}
}
......@@ -24,6 +24,9 @@
using namespace std;
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_) {
......@@ -253,3 +256,6 @@ double PotentialFunctionCBSPL::CalculateD2F(const int i, const int j,
return 0.0;
}
}
}
......@@ -19,6 +19,8 @@
using namespace std;
namespace votca{
namespace csg{
PotentialFunctionLJ126::PotentialFunctionLJ126(const string& name_,const double min_,
const double max_) : PotentialFunction(name_,2,min_,max_){
}
......@@ -55,3 +57,5 @@ double PotentialFunctionLJ126::CalculateD2F(const int i, const int j,
return 0.0;
}
}
}
......@@ -19,6 +19,9 @@
using namespace std;
namespace votca {
namespace csg {
PotentialFunctionLJG::PotentialFunctionLJG(const string& name_,
const double min_, const double max_)
: PotentialFunction(name_, 5, min_, max_) {}
......@@ -122,3 +125,6 @@ double PotentialFunctionLJG::CalculateD2F(const int i, const int j,
}
return 0.0;
}
}
}
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