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// fix distantce data |
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|
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#define MAXDIS 300 |
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|
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EXTERN struct t_fixdis { |
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int FixBond; |
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int nfxstr, ifxstr[MAXDIS][2]; |
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float fxstrd[MAXDIS], fxstrc[MAXDIS]; |
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int fixatm; |
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} fixdis; |
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|
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// fix angle data |
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EXTERN struct t_fixangle { |
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int nfxangle, ifxangle[10][3]; |
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float anat[10], acon[10]; |
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} fixangle; |
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|
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// fix torsion data |
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EXTERN struct t_fxtor { |
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int nfxtor, iatom[10][4]; |
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int start_ang[10], curr_ang[10], final_ang[10]; |
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int step[10]; |
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} fxtor; |
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|
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|
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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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