24 |
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25 |
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class bend_set{ |
26 |
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public: |
27 |
< |
bend_set(){} |
27 |
> |
bend_set(){ isGhost = 0; } |
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~bend_set(){} |
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30 |
+ |
int ghost; |
31 |
+ |
int isGhost; |
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+ |
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int a; |
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int b; |
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int c; |
59 |
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virtual void initializeBonds( bond_pair* the_bonds ) = 0; |
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virtual void initializeBends( bend_set* the_bends ) = 0; |
61 |
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virtual void initializeTorsions( torsion_set* the_torsions ) = 0; |
62 |
< |
virtual void doForces( int calcPot ) = 0; |
62 |
> |
virtual void doForces( int calcPot ); |
63 |
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64 |
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void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
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fortranForceLoop = fsub; |
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protected: |
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70 |
+ |
void initFortran( void ); |
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void (*fortranForceLoop) doForceLoopList; |
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73 |
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FILE *frcFile; |
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void initializeBonds( bond_pair* the_bonds ); |
90 |
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void initializeBends( bend_set* the_bends ); |
91 |
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void initializeTorsions( torsion_set* the_torsions ); |
88 |
– |
void doForces( int ) {} |
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}; |
93 |
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94 |
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102 |
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void initializeBonds( bond_pair* the_bonds ); |
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void initializeBends( bend_set* the_bends ); |
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void initializeTorsions( torsion_set* the_torsions ); |
102 |
– |
void doForces( int ) {} |
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}; |
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107 |
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class TraPPE_ExFF : public ForceFields{ |
114 |
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void initializeBonds( bond_pair* the_bonds ); |
115 |
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void initializeBends( bend_set* the_bends ); |
116 |
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void initializeTorsions( torsion_set* the_torsions ); |
115 |
– |
void doForces( int ); |
117 |
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118 |
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private: |
119 |
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120 |
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void fastForward( char* stopText, char* searchOwner ); |
120 |
– |
void initFortran( void ); |
121 |
– |
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121 |
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}; |
122 |
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123 |
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class LJ_FF : public ForceFields{ |
131 |
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void initializeBends( bend_set* the_bends ); |
132 |
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void initializeTorsions( torsion_set* the_torsions ); |
133 |
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135 |
– |
void doForces( int ); |
136 |
– |
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134 |
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private: |
135 |
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136 |
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void fastForward( char* stopText, char* searchOwner ); |
140 |
– |
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141 |
– |
void initFortran( void ); |
137 |
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}; |
138 |
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139 |
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// class SSD_FF : public ForceFields{ |