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root/freemol/branches/sync4pymol12/src/mengine/src/gmmx_run.c
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# Line 115 | Line 115
115              }
116              type();
117          
118 <            //       minim_values.iprint = TRUE;
118 >            // minim_values.iprint = TRUE;
119 >            //for(i=1; i<= natom; i++)
120 >            //printf("Atom: %d  %d %x\n",i,atom[i].type,atom[i].flags);
121 >
122              nret = setup_calculation();
123              //  printf("\nInitial Energy : %f\n",energies.total);
124              //printf("Str: %f    Bnd: %f    Tor: %f\n", energies.estr, energies.ebend, energies.etor);
125              //printf("StrBnd: %f VDW: %f     QQ: %f\n",energies.estrbnd,energies.evdw+energies.e14+energies.ehbond, energies.eu);
126              //printf("OOP: %f AA: %f     Strtor: %f\n",energies.eopb,energies.eangang, energies.estrtor);
127 <            //       for(i=1; i<= natom; i++)
127 >            // for(i=1; i<= natom; i++)
128              //printf("Atom: %d  %d %x\n",i,atom[i].type,atom[i].flags);
129              //if (minim_values.iprint == TRUE) exit(0);
130  

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