ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/freemol/trunk/src/mengine/src/pcm7.c
(Generate patch)
# Line 347 | Line 347
347   // ============================================
348   void print_energy_totals()
349   {
350 <     printf("\nEnergy : %f\n",energies.total);
351 <     printf("Str: %f    Bnd: %f    Tor: %f\n", energies.estr, energies.ebend, energies.etor);
352 <     printf("StrBnd: %f VDW: %f     QQ: %f\n",energies.estrbnd,energies.evdw+energies.e14+energies.ehbond, energies.eu);
353 <     printf("OOP: %f AA: %f     Strtor: %f\n",energies.eopb,energies.eangang, energies.estrtor);
354 <     if (use_solv()) printf("Solv: %f \n",energies.esolv);
350 >     fprintf(pcmlogfile,"\nEnergy : %f\n",energies.total);
351 >     fprintf(pcmlogfile,"Str: %f    Bnd: %f    Tor: %f\n", energies.estr, energies.ebend, energies.etor);
352 >     fprintf(pcmlogfile,"StrBnd: %f VDW: %f     QQ: %f\n",energies.estrbnd,energies.evdw+energies.e14+energies.ehbond, energies.eu);
353 >     fprintf(pcmlogfile,"OOP: %f AA: %f     Strtor: %f\n",energies.eopb,energies.eangang, energies.estrtor);
354 >     if (use_solv()) fprintf(pcmlogfile,"Solv: %f \n",energies.esolv);
355   }
356   // ==================================================================
357   double get_total_energy()

Diff Legend

Removed lines
+ Added lines
< Changed lines
> Changed lines