Commit 19984c9b authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

This reverts commit 83bcdb6a.
parent f92618a3

src/CLASS2/improper_class2.cpp

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

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

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

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

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

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

  }

}

src/USER-OMP/improper_class2_omp.cpp

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


    if (EVFLAG)

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

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

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

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

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

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

  }

}

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