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#include "UseTheForce/mpiForceField.h" |
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#endif |
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20 |
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#include ""UseTheForce/fForceField.h"" |
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#include "UseTheForce/fortranWrapDefines.hpp" |
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class bond_pair{ |
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public: |
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bond_pair(){} |
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bend_set* the_bends ) = 0; |
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virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ) = 0; |
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< |
virtual void initForceField( int ljMixRule ) = 0; |
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> |
virtual void initForceField() = 0; |
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virtual void initRestraints(); |
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virtual void dumpzAngle(); |
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virtual double getAtomTypeMass(char* atomType) = 0; |
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86 |
< |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
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< |
fortranForceLoop = fsub; |
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< |
} |
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< |
|
86 |
> |
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protected: |
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89 |
< |
void initFortran( int ljMixPolicy, int useReactionField ); |
90 |
< |
doForceLoop_TD fortranForceLoop; |
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> |
void initFortran( int useReactionField ); |
90 |
> |
|
91 |
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FILE *frcFile; |
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SimInfo* entry_plug; |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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|
122 |
< |
void initForceField( int ljMixRule ); |
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> |
void initForceField(); |
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double getAtomTypeMass(char* atomType); |
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private: |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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|
148 |
< |
void initForceField( int ljMixRule ); |
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> |
void initForceField( ); |
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double getAtomTypeMass(char* atomType); |
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private: |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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|
176 |
< |
void initForceField( int ljMixRule ); |
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> |
void initForceField(); |
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void calcRcut( void ); |
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double getAtomTypeMass(char* atomType); |
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bend_set* the_bends ); |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
202 |
< |
void initForceField( int ljMixRule ); |
202 |
> |
void initForceField(); |
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double getAtomTypeMass(char* atomType); |
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private: |
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}; |
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|
212 |
+ |
class Shapes_FF : public ForceFields{ |
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+ |
|
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+ |
public: |
215 |
+ |
Shapes_FF(); |
216 |
+ |
Shapes_FF(char* the_variant); |
217 |
+ |
virtual ~Shapes_FF(); |
218 |
+ |
|
219 |
+ |
void readForceFile(); |
220 |
+ |
void cleanMe( void ); |
221 |
+ |
|
222 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
223 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
224 |
+ |
bond_pair* the_bonds ); |
225 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
226 |
+ |
bend_set* the_bends ); |
227 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
228 |
+ |
torsion_set* the_torsions ); |
229 |
+ |
|
230 |
+ |
void initForceField(); |
231 |
+ |
|
232 |
+ |
void calcRcut( void ); |
233 |
+ |
double getAtomTypeMass(char* atomType); |
234 |
+ |
|
235 |
+ |
private: |
236 |
+ |
char* ffPath_env; |
237 |
+ |
double shapesRcut; |
238 |
+ |
|
239 |
+ |
}; |
240 |
+ |
|
241 |
+ |
|
242 |
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#endif |
243 |
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