Commit 83bcdb6a authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS 

this closes #56
parent 22ce6718

src/CLASS2/improper_class2.cpp

+2 −1
Original line number Original line Diff line number Diff line
@@ -819,7 +819,8 @@ void ImproperClass2::angleangle(int eflag, int vflag) 
    if (evflag)

    if (evflag)

      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,

      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,

               fabcd[0],fabcd[2],fabcd[3],

               fabcd[0],fabcd[2],fabcd[3],

               delxAB,delyAB,delzAB,delxBC,delyBC,delzBC,delxBD,delyBD,delzBD);

               delxAB,delyAB,delzAB,delxBC,delyBC,delzBC,

               delxBD-delxBC,delyBD-delyBC,delzBD-delzBC);

  }

  }

}

}

src/MOLECULE/improper_umbrella.cpp

+1 −2
Original line number Original line Diff line number Diff line
@@ -233,7 +233,7 @@ void ImproperUmbrella::compute(int eflag, int vflag) 




    if (evflag) {

    if (evflag) {





      // correct 4-body geometry for virial tally

      // get correct 4-body geometry for virial tally





      vb1x = x[i1][0] - x[i2][0];

      vb1x = x[i1][0] - x[i2][0];

      vb1y = x[i1][1] - x[i2][1];

      vb1y = x[i1][1] - x[i2][1];
@@ -247,7 +247,6 @@ void ImproperUmbrella::compute(int eflag, int vflag) 
      vb3y = x[i4][1] - x[i3][1];

      vb3y = x[i4][1] - x[i3][1];

      vb3z = x[i4][2] - x[i3][2];

      vb3z = x[i4][2] - x[i3][2];







      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,

      ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,

               vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);

               vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);

    }

    }

src/USER-OMP/improper_class2_omp.cpp

+3 −2
Original line number Original line Diff line number Diff line
@@ -696,7 +696,8 @@ void ImproperClass2OMP::angleangle_thr(int nfrom, int nto, ThrData * const thr) 




    if (EVFLAG)

    if (EVFLAG)

      ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,

      ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,

                   fabcd[0],fabcd[2],fabcd[3],delxAB,delyAB,delzAB,

                   fabcd[0],fabcd[2],fabcd[3],

                   delxBC,delyBC,delzBC,delxBD,delyBD,delzBD,thr);

                   delxAB,delyAB,delzAB,delxBC,delyBC,delzBC,

                   delxBD-delxBC,delyBD-delyBC,delzBD-delzBC,thr);

  }

  }

}
 
}

CRA Git | Maintained and supported by SUSTech CRA and CCSE