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root/freemol/trunk/src/mengine/src/gmmx_run.c
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# Line 94 | Line 94
94      {
95          ++i;
96          initialize();
97 <        nret = rd_sdf(infile);        
97 >        nret = rd_sdf(infile);
98          if (-1 == nret) return ;
99          if (FALSE == nret)  
100            {
# Line 121 | Line 121
121          
122   #ifdef KEG_DEBUG
123               minim_values.iprint = TRUE;
124 <             //  for(i=1; i<= natom; i++)
125 <             //  fprintf(pcmlogfile,"Atom: %d  %d %x\n",i,atom.type[i],atom.flags[i]);
124 >             for(i=1; i<= natom; i++)
125 >               fprintf(pcmlogfile,"Atom: %d  %d %ld\n",i,atom.type[i],atom.flags[i]);
126   #endif
127              nret = setup_calculation();
128  
129   #ifdef KEG_DEBUG
130              print_energy_totals();
131 <            // for(i=1; i<= natom; i++)
132 <            //  fprintf(pcmlogfile,"Atom: %d  %d %x\n",i,atom[i].type,atom[i].flags);
133 <            //if (minim_values.iprint == TRUE) exit(0);
131 >            for(i=1; i<= natom; i++)
132 >              fprintf(pcmlogfile,"Atom: %d  %d %ld\n",i,atom.type[i],atom.flags[i]);
133 >            if (minim_values.iprint == TRUE) exit(0);
134              minim_values.iprint = FALSE;
135   #endif
136              if (nret == TRUE)

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