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wdelano |
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// need
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// define MAXFIX
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#define MAXFIX 1000
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// fixed atom data
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// use inactive atoms to fix
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//
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EXTERN struct fx_atom {
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int natom_fix;
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int katom_fix[MAXFIX];
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} fx_atom;
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// fixed distance
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// ndfix - number of fixed distances
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// kdfix = atom number of fixed dist
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// dfix = force constant and distance range
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//
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// restrained atoms - use harmonic restraint to fix atoms
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EXTERN struct restrain_atom {
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int natom_restrain;
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int katom_restrain[MAXFIX];
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float restrain_const[MAXFIX], restrain_max[MAXFIX],restrain_position[MAXFIX][3];
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} restrain_atom;
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//
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EXTERN struct fx_dist {
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int ndfix;
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int kdfix[MAXFIX][2];
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float fdconst[MAXFIX],min_dist[MAXFIX],max_dist[MAXFIX];
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} fx_dist;
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//
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// fixed angle
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// nafix = number of fixed angles
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// kafix = atom numbers
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// afix = force constant and angle range
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EXTERN struct fx_angle {
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int nafix;
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int kafix[MAXFIX][3];
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float faconst[MAXFIX],min_ang[MAXFIX],max_ang[MAXFIX];
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} fx_angle;
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//
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// fixed torsion
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// ntfix = number of fixed torsions
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// ktfix = atom numbers
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// tfix = force constant and torsion range
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EXTERN struct fx_torsion {
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int ntfix;
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int ktfix[MAXFIX][4];
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float ftconst[MAXFIX],min_tor[MAXFIX],max_tor[MAXFIX];
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} fx_torsion;
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