Difference for src/ComputeAngles.C from version 1.1037 to 1.1038

version 1.1037version 1.1038
Line 163
Line 163
     switch ( mol->get_fep_bonded_type(atomID, 3) ) {     switch ( mol->get_fep_bonded_type(atomID, 3) ) {
     case 1:     case 1:
       reduction[angleEnergyIndex_ti_1] += energy;       reduction[angleEnergyIndex_ti_1] += energy;
       reduction[angleEnergyIndex_f] += bond_lambda_12*energy;       reduction[angleEnergyIndex_f] += (bond_lambda_12 - bond_lambda_1)*energy; 
       energy *= bond_lambda_1;       energy *= bond_lambda_1;
       force1 *= bond_lambda_1;       force1 *= bond_lambda_1;
       force2 *= bond_lambda_1;       force2 *= bond_lambda_1;
Line 171
Line 171
       break;       break;
     case 2:     case 2:
       reduction[angleEnergyIndex_ti_2] += energy;       reduction[angleEnergyIndex_ti_2] += energy;
       reduction[angleEnergyIndex_f] += bond_lambda_22*energy;       reduction[angleEnergyIndex_f] += (bond_lambda_22 - bond_lambda_2)*energy;
       energy *= bond_lambda_2;       energy *= bond_lambda_2;
       force1 *= bond_lambda_2;       force1 *= bond_lambda_2;
       force2 *= bond_lambda_2;       force2 *= bond_lambda_2;
       force3 *= bond_lambda_2;       force3 *= bond_lambda_2;
       break;       break;
     //case 0: Do nothing, normal interaction!  
     }     }
   }   }
   //fepe   //fepe


Legend:
Removed in v.1.1037 
changed lines
 Added in v.1.1038



Made by using version 1.53 of cvs2html