| 1 |
gezelter |
206 |
#ifndef USETHEFORCE_FORCEFIELD_HPP |
| 2 |
|
|
#define USETHEFORCE_FORCEFIELD_HPP |
| 3 |
|
|
|
| 4 |
|
|
#define MK_STR(s) # s |
| 5 |
|
|
#define STR_DEFINE(t, s) t = MK_STR(s) |
| 6 |
|
|
|
| 7 |
|
|
#include <utilities> |
| 8 |
|
|
|
| 9 |
|
|
#include "utils/Tuple.hpp" |
| 10 |
|
|
#include "types/ShapeAtomType.hpp" |
| 11 |
|
|
#include "io/basic_ifstrstream.hpp" |
| 12 |
|
|
|
| 13 |
|
|
using namespace std; |
| 14 |
|
|
using namespace oopse; |
| 15 |
|
|
|
| 16 |
|
|
class ForceField{ |
| 17 |
|
|
|
| 18 |
|
|
public: |
| 19 |
|
|
|
| 20 |
|
|
ForceField(){ |
| 21 |
|
|
hasVariant=false; |
| 22 |
|
|
ffPath = getenv("FORCE_PARAM_PATH"); |
| 23 |
|
|
if( ffPath.empty() ) { |
| 24 |
|
|
STR_DEFINE(ffPath, FRC_PATH ); |
| 25 |
|
|
} |
| 26 |
|
|
} |
| 27 |
|
|
|
| 28 |
|
|
virtual ~ForceFields(){} |
| 29 |
|
|
|
| 30 |
|
|
void setVariant(const string &variant) { hasVariant = true; theVariant = variant; } |
| 31 |
|
|
virtual void readParams( void ) = 0; |
| 32 |
|
|
|
| 33 |
|
|
AtomType* getMatchingAtomType(const string &at); |
| 34 |
|
|
BondType* getMatchingBondType(const string &at1, const string &at2); |
| 35 |
|
|
BendType* getMatchingBendType(const string &at1, const string &at2, |
| 36 |
|
|
const string &at3); |
| 37 |
|
|
TorsionType* getMatchingTorsionType(const string &at1, const string &at2, |
| 38 |
|
|
const string &at3, const string &at4); |
| 39 |
|
|
|
| 40 |
|
|
double getRcutForAtomType(AtomType* at); |
| 41 |
|
|
|
| 42 |
|
|
protected: |
| 43 |
|
|
|
| 44 |
|
|
string ffPath; |
| 45 |
|
|
ifstrstream forceFile; |
| 46 |
|
|
bool hasVariant; |
| 47 |
|
|
string variant; |
| 48 |
|
|
map<string, AtomType*> atomTypeMap; |
| 49 |
|
|
map<pair<string,string>, BondType*> bondTypeMap; |
| 50 |
|
|
map<tuple3<string,string,string>, BendType*> bendTypeMap; |
| 51 |
|
|
map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap; |
| 52 |
|
|
string wildCardAtomTypeName; |
| 53 |
|
|
|
| 54 |
|
|
}; |
| 55 |
|
|
|
| 56 |
|
|
|
| 57 |
|
|
#endif |
| 58 |
|
|
|
