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root/OpenMD/branches/development/src/nonbonded/Electrostatic.cpp
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Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1548 by gezelter, Fri Apr 8 21:25:19 2011 UTC vs.
Revision 1549 by gezelter, Wed Apr 27 18:38:15 2011 UTC

# Line 591 | Line 591 | namespace OpenMD {
591  
592          }
593  
594 <        idat.vpair[2] += vterm;
594 >        idat.vpair += vterm;
595          epot += idat.sw * vterm;
596  
597          dVdr += dudr * rhat;      
# Line 607 | Line 607 | namespace OpenMD {
607            ri3 = ri2 * riji;
608      
609            vterm = - pref * ct_j * ( ri2 - preRF2_ * idat.rij );
610 <          idat.vpair[2] += vterm;
610 >          idat.vpair += vterm;
611            epot += idat.sw * vterm;
612  
613            dVdr +=  -preSw * (ri3 * (uz_j - 3.0 * ct_j * rhat) - preRF2_*uz_j);
# Line 645 | Line 645 | namespace OpenMD {
645            // calculate the potential
646            pot_term =  scale * c2;
647            vterm = -pref * ct_j * pot_term;
648 <          idat.vpair[2] += vterm;
648 >          idat.vpair += vterm;
649            epot += idat.sw * vterm;
650              
651            // calculate derivatives for forces and torques
# Line 692 | Line 692 | namespace OpenMD {
692                       qyy_j * (cy2*c3 - c2ri) +
693                       qzz_j * (cz2*c3 - c2ri) );
694          vterm = pref * pot_term;
695 <        idat.vpair[2] += vterm;
695 >        idat.vpair += vterm;
696          epot += idat.sw * vterm;
697                  
698          // calculate derivatives for the forces and torques
# Line 720 | Line 720 | namespace OpenMD {
720            ri3 = ri2 * riji;
721  
722            vterm = pref * ct_i * ( ri2 - preRF2_ * idat.rij );
723 <          idat.vpair[2] += vterm;
723 >          idat.vpair += vterm;
724            epot += idat.sw * vterm;
725            
726            dVdr += preSw * (ri3 * (uz_i - 3.0 * ct_i * rhat) - preRF2_ * uz_i);
# Line 760 | Line 760 | namespace OpenMD {
760            // calculate the potential
761            pot_term = c2 * scale;
762            vterm = pref * ct_i * pot_term;
763 <          idat.vpair[2] += vterm;
763 >          idat.vpair += vterm;
764            epot += idat.sw * vterm;
765  
766            // calculate derivatives for the forces and torques
# Line 783 | Line 783 | namespace OpenMD {
783  
784            vterm = pref * ( ri3 * (ct_ij - 3.0 * ct_i * ct_j) -
785                             preRF2_ * ct_ij );
786 <          idat.vpair[2] += vterm;
786 >          idat.vpair += vterm;
787            epot += idat.sw * vterm;
788              
789            a1 = 5.0 * ct_i * ct_j - ct_ij;
# Line 842 | Line 842 | namespace OpenMD {
842            // calculate the potential
843            pot_term = (ct_ij * c2ri - ctidotj * c3);
844            vterm = pref * pot_term;
845 <          idat.vpair[2] += vterm;
845 >          idat.vpair += vterm;
846            epot += idat.sw * vterm;
847  
848            // calculate derivatives for the forces and torques
# Line 894 | Line 894 | namespace OpenMD {
894                       qzz_i * (cz2 * c3 - c2ri) );
895          
896          vterm = pref * pot_term;
897 <        idat.vpair[2] += vterm;
897 >        idat.vpair += vterm;
898          epot += idat.sw * vterm;
899  
900          // calculate the derivatives for the forces and torques

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