17 |
|
#include "UseTheForce/mpiForceField.h" |
18 |
|
#endif |
19 |
|
|
20 |
– |
#include "UseTheForce/fForceField.h" |
21 |
– |
//#include "UseTheForce/fortranWrapDefines.hpp" |
22 |
– |
|
20 |
|
class bond_pair{ |
21 |
|
public: |
22 |
|
bond_pair(){} |
73 |
|
bend_set* the_bends ) = 0; |
74 |
|
virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
75 |
|
torsion_set* the_torsions ) = 0; |
76 |
< |
virtual void initForceField( int ljMixRule ) = 0; |
76 |
> |
virtual void initForceField() = 0; |
77 |
|
virtual void initRestraints(); |
78 |
|
virtual void dumpzAngle(); |
79 |
|
|
86 |
|
|
87 |
|
protected: |
88 |
|
|
89 |
< |
void initFortran( int ljMixPolicy, int useReactionField ); |
89 |
> |
void initFortran( int useReactionField ); |
90 |
|
|
91 |
|
|
92 |
|
FILE *frcFile; |
119 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
120 |
|
torsion_set* the_torsions ); |
121 |
|
|
122 |
< |
void initForceField( int ljMixRule ); |
122 |
> |
void initForceField(); |
123 |
|
double getAtomTypeMass(char* atomType); |
124 |
|
|
125 |
|
private: |
145 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
146 |
|
torsion_set* the_torsions ); |
147 |
|
|
148 |
< |
void initForceField( int ljMixRule ); |
148 |
> |
void initForceField( ); |
149 |
|
double getAtomTypeMass(char* atomType); |
150 |
|
|
151 |
|
private: |
173 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
174 |
|
torsion_set* the_torsions ); |
175 |
|
|
176 |
< |
void initForceField( int ljMixRule ); |
176 |
> |
void initForceField(); |
177 |
|
|
178 |
|
void calcRcut( void ); |
179 |
|
double getAtomTypeMass(char* atomType); |
199 |
|
bend_set* the_bends ); |
200 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
201 |
|
torsion_set* the_torsions ); |
202 |
< |
void initForceField( int ljMixRule ); |
202 |
> |
void initForceField(); |
203 |
|
double getAtomTypeMass(char* atomType); |
204 |
|
|
205 |
|
private: |
216 |
|
Shapes_FF(char* the_variant); |
217 |
|
virtual ~Shapes_FF(); |
218 |
|
|
219 |
< |
|
223 |
< |
void readParams(); |
219 |
> |
void readForceFile(); |
220 |
|
void cleanMe( void ); |
221 |
|
|
222 |
|
void initializeAtoms( int nAtoms, Atom** atomArray ); |
227 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
228 |
|
torsion_set* the_torsions ); |
229 |
|
|
230 |
< |
void initForceField( int ljMixRule ); |
230 |
> |
void initForceField(); |
231 |
|
|
232 |
|
void calcRcut( void ); |
233 |
|
double getAtomTypeMass(char* atomType); |
238 |
– |
private: |
234 |
|
|
235 |
< |
void fastForward( char* stopText, char* searchOwner ); |
236 |
< |
|
235 |
> |
private: |
236 |
> |
char* ffPath_env; |
237 |
|
double shapesRcut; |
238 |
+ |
|
239 |
|
}; |
240 |
|
|
241 |
|
|