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#include "pcwin.h" |
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#include "pcmod.h" |
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|
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#include "energies.h" |
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#include "angles.h" |
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|
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#include "energies.h" |
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#include "rings.h" |
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#include "torsions.h" |
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#include "bonds_ff.h" |
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#include "utility.h" |
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#include "solv.h" |
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#include "field.h" |
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|
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EXTERN struct t_optimize { |
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int param_avail, converge; |
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float initial_energy, final_energy, initial_heat, final_heat; |
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} optimize_data; |
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EXTERN struct t_units { |
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double bndunit, cbnd, qbnd; |
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double angunit, cang, qang, pang, sang, aaunit; |
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double stbnunit, ureyunit, torsunit, storunit, v14scale; |
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double aterm, bterm, cterm, dielec, chgscale; |
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} units; |
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#include "dipmom.h" |
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|
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struct t_cbonds { |
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int nbnd, icbonds[MAXCBND][3], lpd[MAXCBND], ia1[MAXCBND],ia2[MAXCBND]; |
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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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|
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struct t_dipolemom { |
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double total, xdipole, ydipole, zdipole; |
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} dipolemom; |
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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 iscoord_bond(int, int); |
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void get_coordbonds(void); |
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int isbond(int, int); |
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int isangle(int,int); |
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int ishbond(int, int); |
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int istorsion(int, int); |
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void get_hbond(void); |
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void reset_atom_data(void); |
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int initialise(void); |
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void get_bonds(void); |
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void get_angles(void); |
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void get_torsions(void); |
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void get_rings(void); |
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void set_field(void); |
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void attach(void); |
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void eheat(void); |
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void pirite(void); |
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void charge_dipole(void); |
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void dipole_dipole(void); |
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void piden(void); |
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void hdel(int); |
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void set_atomtypes(int); |
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minim_values.iprint = FALSE; |
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} |
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optimize_data.initial_energy = energies.total; |
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if (minim_control.type == 1) // single point calculation |
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return; |
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else |
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etot = energy(); |
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optimize_data.final_energy = energies.total; |
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// compute dipole moment here |
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dipolemom.xdipole = 0.0; |
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dipolemom.ydipole = 0.0; |
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dipolemom.zdipole = 0.0; |
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if (pot.use_charge || pot.use_bufcharge || use_gast_chrg) charge_dipole(); |
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if (pot.use_dipole && !use_gast_chrg) dipole_dipole(); |
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> |
if (pot.use_charge || pot.use_bufcharge) charge_dipole(); |
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> |
if (pot.use_dipole) dipole_dipole(); |
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dipolemom.total = sqrt(dipolemom.xdipole*dipolemom.xdipole + |
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dipolemom.ydipole*dipolemom.ydipole + |
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dipolemom.zdipole*dipolemom.zdipole); |
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if (nRet == FALSE) // use end_calc to free memory |
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{ |
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// message_alert("Parameters missing. See pcmod.err for information","Error"); |
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optimize_data.param_avail = 1; |
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// fclose(errfile); |
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energies.total = 9999.; |
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return FALSE; |
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if (pot.use_strbnd) kstrbnd(); |
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if (pot.use_buck || pot.use_hal || pot.use_lj) kvdw(); |
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if ((pot.use_charge || pot.use_bufcharge || pot.use_ewald) && !use_external_chrg && !use_gast_chrg) kcharge(); |
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> |
if ((pot.use_charge || pot.use_bufcharge || pot.use_ewald)) kcharge(); |
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if (Missing_constants == TRUE) |
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{ |
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// message_alert("Parameters missing. See pcmod.err for information","Error"); |
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// fclose(errfile); |
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optimize_data.param_avail = 1; |
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energies.total = 9999.0; |
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return (FALSE); |
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} else |
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energies.eimptors = 0.0; |
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energies.eurey = 0.0; |
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energies.esolv = 0.0; |
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energies.egeom =0.0; |
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virial.virx = 0.0; |
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virial.viry = 0.0; |
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deriv.deimprop[i][j] = 0.0; |
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deriv.dehb[i][j] = 0.0; |
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deriv.desolv[i][j] = 0.0; |
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deriv.degeom[i][j] = 0.0; |
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} |
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} |
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// mmff |
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if (pot.use_hal) ehal1(); |
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if (pot.use_bufcharge) ebufcharge1(); |
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+ |
|
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+ |
if (pot.use_geom) egeom1(); |
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energies.total = energies.estr + energies.ebend + energies.etor + energies.estrbnd + energies.e14+ |
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energies.evdw + energies.eu + energies.ehbond + energies.eangang + energies.estrtor + |
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< |
energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv; |
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> |
energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv + energies.egeom; |
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for (i=1; i <= natom; i++) |
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{ |
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for (j=0; j < 3; j++) |
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deriv.d1[i][j] = deriv.deb[i][j] + deriv.dea[i][j] + deriv.deaa[i][j] + |
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deriv.destb[i][j] + deriv.detor[i][j] + deriv.deopb[i][j] + deriv.dehb[i][j] + |
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deriv.destor[i][j] + deriv.deqq[i][j] + deriv.devdw[i][j] + deriv.de14[i][j] + |
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< |
deriv.deimprop[i][j] + deriv.deub[i][j] + deriv.desolv[i][j]; |
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> |
deriv.deimprop[i][j] + deriv.deub[i][j] + deriv.desolv[i][j] + deriv.degeom[i][j]; |
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|
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} |
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} |
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energies.eopb = 0.0; |
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energies.eurey = 0.0; |
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energies.esolv = 0.0; |
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+ |
energies.egeom = 0.0; |
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|
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for (i=1; i <= natom; i++) |
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atom[i].energy = 0.0; |
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// mmff |
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if (pot.use_hal) ehal(); |
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if (pot.use_bufcharge) ebufcharge(); |
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+ |
|
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+ |
if (pot.use_geom) egeom(); |
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|
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energies.total = energies.estr + energies.ebend + energies.etor + energies.estrbnd |
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+ energies.evdw + energies.e14 + energies.ehbond + energies.eu + energies.eangang + |
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< |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv; |
| 478 |
> |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv + energies.egeom; |
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etot = energies.total; |
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return (etot); |
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} |
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energies.eopb = 0.0; |
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energies.eurey = 0.0; |
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energies.esolv = 0.0; |
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+ |
energies.egeom = 0.0; |
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|
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for (i=1; i <= natom; i++) |
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atom[i].energy = 0.0; |
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if (pot.use_hal) ehal(); |
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if (pot.use_bufcharge) ebufcharge(); |
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|
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+ |
if (pot.use_geom) egeom(); |
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+ |
|
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energies.total = energies.estr + energies.ebend + energies.etor + energies.estrbnd |
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+ energies.evdw + energies.e14 + energies.ehbond + energies.eu + energies.eangang + |
| 522 |
< |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv; |
| 522 |
> |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv + energies.egeom; |
| 523 |
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etot = energies.total; |
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|
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return (etot); |
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} |
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if (cbonds.nbnd > MAXCBND) |
| 603 |
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{ |
| 604 |
< |
fprintf(pcmoutfile,"Error - Too many coordinated bonds!\nProgram will now quit.\n"); |
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> |
fprintf(pcmlogfile,"Error - Too many coordinated bonds!\nProgram will now quit.\n"); |
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exit(0); |
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} |
| 607 |
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} |
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bonds_ff.nbnd++; |
| 642 |
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if (bonds_ff.nbnd > MAXBND) |
| 643 |
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{ |
| 644 |
< |
fprintf(pcmoutfile,"Error - Too many bonds!\nProgram will now quit.\n"); |
| 644 |
> |
fprintf(pcmlogfile,"Error - Too many bonds!\nProgram will now quit.\n"); |
| 645 |
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exit(0); |
| 646 |
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} |
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} |
