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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3023 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-08-08 20:06:53 +00:00
parent efea2a1835
commit eb63ce2377
63 changed files with 369 additions and 329 deletions
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22
src/CLASS2/angle_class2.cpp
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@ -278,10 +278,10 @@ void AngleClass2::coeff(int which, int narg, char **arg)
if (which == 0) {
if (narg != 5) error->all("Incorrect args for angle coefficients");
double theta0_one = atof(arg[1]);
double k2_one = atof(arg[2]);
double k3_one = atof(arg[3]);
double k4_one = atof(arg[4]);
double theta0_one = force->numeric(arg[1]);
double k2_one = force->numeric(arg[2]);
double k3_one = force->numeric(arg[3]);
double k4_one = force->numeric(arg[4]);
// convert theta0 from degrees to radians
@ -298,9 +298,9 @@ void AngleClass2::coeff(int which, int narg, char **arg)
if (which == 1) {
if (narg != 4) error->all("Incorrect args for angle coefficients");
double bb_k_one = atof(arg[1]);
double bb_r1_one = atof(arg[2]);
double bb_r2_one = atof(arg[3]);
double bb_k_one = force->numeric(arg[1]);
double bb_r1_one = force->numeric(arg[2]);
double bb_r2_one = force->numeric(arg[3]);
for (int i = ilo; i <= ihi; i++) {
bb_k[i] = bb_k_one;
@ -314,10 +314,10 @@ void AngleClass2::coeff(int which, int narg, char **arg)
if (which == 2) {
if (narg != 5) error->all("Incorrect args for angle coefficients");
double ba_k1_one = atof(arg[1]);
double ba_k2_one = atof(arg[2]);
double ba_r1_one = atof(arg[3]);
double ba_r2_one = atof(arg[4]);
double ba_k1_one = force->numeric(arg[1]);
double ba_k2_one = force->numeric(arg[2]);
double ba_r1_one = force->numeric(arg[3]);
double ba_r2_one = force->numeric(arg[4]);
for (int i = ilo; i <= ihi; i++) {
ba_k1[i] = ba_k1_one;