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debugging

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This commit is contained in:
Steve Plimpton
2022-03-08 13:49:47 -07:00
parent 30f62cae09
commit 095ddbd370
1 changed files with 17 additions and 8 deletions
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25
src/AMOEBA/angle_amoeba.cpp
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@ -103,6 +103,8 @@ void AngleAmoeba::compute(int eflag, int vflag)
ev_init(eflag,vflag);
int ubn = 0;
for (n = 0; n < nanglelist; n++) {
i1 = anglelist[n][0];
i2 = anglelist[n][1];
@ -128,8 +130,13 @@ void AngleAmoeba::compute(int eflag, int vflag)
uflag = ubflag[type];
if (uflag) tinker_urey_bradley(i1,i3,type,eflag);
if (uflag) {
ubn++;
tinker_urey_bradley(i1,i3,type,eflag);
}
}
printf("UB N %d\n",ubn);
}
/* ---------------------------------------------------------------------- */
@ -655,20 +662,22 @@ void AngleAmoeba::coeff(int narg, char **arg)
}
} else {
if (narg != 8) error->all(FLERR,"Incorrect args for angle coefficients");
if (narg != 9) error->all(FLERR,"Incorrect args for angle coefficients");
int pflag_one = utils::inumeric(FLERR,arg[1],false,lmp);
double theta0_one = utils::numeric(FLERR,arg[2],false,lmp);
double k2_one = utils::numeric(FLERR,arg[3],false,lmp);
double k3_one = utils::numeric(FLERR,arg[4],false,lmp);
double k4_one = utils::numeric(FLERR,arg[5],false,lmp);
double k5_one = utils::numeric(FLERR,arg[6],false,lmp);
double k6_one = utils::numeric(FLERR,arg[7],false,lmp);
int ubflag_one = utils::inumeric(FLERR,arg[2],false,lmp);
double theta0_one = utils::numeric(FLERR,arg[3],false,lmp);
double k2_one = utils::numeric(FLERR,arg[4],false,lmp);
double k3_one = utils::numeric(FLERR,arg[5],false,lmp);
double k4_one = utils::numeric(FLERR,arg[6],false,lmp);
double k5_one = utils::numeric(FLERR,arg[7],false,lmp);
double k6_one = utils::numeric(FLERR,arg[8],false,lmp);
// convert theta0 from degrees to radians
for (int i = ilo; i <= ihi; i++) {
pflag[i] = pflag_one;
ubflag[i] = ubflag_one;
theta0[i] = theta0_one/180.0 * MY_PI;
k2[i] = k2_one;
k3[i] = k3_one;