56 |
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virtual void initializeBonds( bond_pair* the_bonds ) = 0; |
57 |
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virtual void initializeBends( bend_set* the_bends ) = 0; |
58 |
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virtual void initializeTorsions( torsion_set* the_torsions ) = 0; |
59 |
< |
virtual void doForces( int calcPot ) = 0; |
59 |
> |
virtual void doForces( int calcPot ); |
60 |
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61 |
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void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
62 |
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fortranForceLoop = fsub; |
64 |
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65 |
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protected: |
66 |
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67 |
+ |
void initFortran( void ); |
68 |
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void (*fortranForceLoop) doForceLoopList; |
69 |
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70 |
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FILE *frcFile; |
86 |
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void initializeBonds( bond_pair* the_bonds ); |
87 |
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void initializeBends( bend_set* the_bends ); |
88 |
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void initializeTorsions( torsion_set* the_torsions ); |
88 |
– |
void doForces( int ) {} |
89 |
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}; |
90 |
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91 |
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99 |
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void initializeBonds( bond_pair* the_bonds ); |
100 |
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void initializeBends( bend_set* the_bends ); |
101 |
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void initializeTorsions( torsion_set* the_torsions ); |
102 |
– |
void doForces( int ) {} |
102 |
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}; |
103 |
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104 |
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class TraPPE_ExFF : public ForceFields{ |
111 |
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void initializeBonds( bond_pair* the_bonds ); |
112 |
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void initializeBends( bend_set* the_bends ); |
113 |
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void initializeTorsions( torsion_set* the_torsions ); |
115 |
– |
void doForces( int ); |
114 |
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115 |
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private: |
116 |
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117 |
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void fastForward( char* stopText, char* searchOwner ); |
120 |
– |
void initFortran( void ); |
121 |
– |
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118 |
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}; |
119 |
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120 |
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class LJ_FF : public ForceFields{ |
128 |
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void initializeBends( bend_set* the_bends ); |
129 |
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void initializeTorsions( torsion_set* the_torsions ); |
130 |
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135 |
– |
void doForces( int ); |
136 |
– |
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131 |
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private: |
132 |
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133 |
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void fastForward( char* stopText, char* searchOwner ); |
140 |
– |
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141 |
– |
void initFortran( void ); |
134 |
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}; |
135 |
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136 |
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// class SSD_FF : public ForceFields{ |