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#define EXTERN extern |
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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "substr.h" |
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#include "field.h" |
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#include "atom_k.h" |
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#include "pot.h" |
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#include "energies.h" |
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#include "solv.h" |
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#include "fix.h" |
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|
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EXTERN int ncol[]; |
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struct t_residues { |
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int nchain, ichainstart[10]; |
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int ngroup, iresnum[200], irestype[200], istartatom[200]; |
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} residues; |
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|
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EXTERN struct t_minim_values { |
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int iprint, ndc, nconst; |
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int type, method, field, added_const; |
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char added_path[256],added_name[256]; |
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} minim_control; |
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EXTERN struct t_dmomv { |
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float xn,yn,zn,xp,yp,zp; |
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} dmomv; |
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EXTERN struct t_dipolemom { |
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double total, xdipole, ydipole, zdipole; |
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} dipolemom; |
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void deletebond(int, int); |
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void set_atomtype(int,int,int,int,int,int); |
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void set_atomdata(int,int,int,int,int,int); |
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extern void matrotat(float (*)[4], int, float); |
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extern void matxform(float (*)[4], int); |
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void message_alert(char *, char *); |
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void charge_dipole(void); |
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int isangle(int,int); |
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atom[ia].atomnum = atom_k.number[type]; |
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atom[ia].atomwt = atom_k.weight[type]; |
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strcpy(atom[ia].name, atom_k.symbol[type]); |
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} |
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if ( field.type == MMX && mmxtype == LPTYPE) |
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atom[ia].color = 1; |
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else if ( type < 300 && mmxtype != LPTYPE ) |
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atom[ia].color = ncol[atom[ia].atomnum-1]; |
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else |
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atom[ia].color = 7; |
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} |
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} |
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// =============================================== |
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void set_atomtype(int ia, int mmxtype, int mm3type, int mmfftype,int ambertype,int oplstype) |
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set_atomtype(natom,mmxtype,mm3type,mmfftype,ambertype,oplstype); |
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} |
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atom[natom].color = ncol[atom[natom].atomnum-1]; |
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atom[natom].x = x; atom[natom].y = y; atom[natom].z = z; |
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atom[natom].vdw_radius = Elements[atom[natom].atomnum-1].covradius; |
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atom[natom].substr[0] = (1L << 0); |
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atom[natom].flags = 0; |
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substr.istract[0] = TRUE; |
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return natom; |
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} |
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} |
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atom[natom].opls_type = type; |
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} |
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if (type != 0) atom[natom].type = type; |
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atom[natom].color = ncol[atom[natom].atomnum-1]; |
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atom[natom].x = x; atom[natom].y = y; atom[natom].z = z; |
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atom[natom].vdw_radius = Elements[i].covradius; |
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atom[natom].substr[0] = (1L << 0); |
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substr.istract[0] = TRUE; |
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if (type > 299) |
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return -1; |
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else if (atom[natom].mmff_type == 0) |
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atom[i].y = 0.0F; |
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atom[i].z = 0.0F; |
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atom[i].flags = 0; |
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for (j=0; j < MAXSSCLASS; j++) |
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atom[i].substr[j] = 0; |
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for (j=0; j<MAXIAT; j++) |
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{ |
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if (atom[i].iat[j] != 0 ) |
