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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5250 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-11-17 18:25:24 +00:00
parent 63b85bd717
commit 460379ce20
48 changed files with 249 additions and 262 deletions
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80
src/CLASS2/angle_class2.cpp
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@ -16,6 +16,7 @@
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include "angle_class2.h"
#include "atom.h"
@ -259,15 +260,14 @@ void AngleClass2::allocate()
/* ----------------------------------------------------------------------
set coeffs for one or more types
which = 0 -> Angle coeffs
which = 1 -> BondBond coeffs
which = 2 -> BondAngle coeffs
arg1 = "bb" -> BondBond coeffs
arg1 = "ba" -> BondAngle coeffs
else -> Angle coeffs
------------------------------------------------------------------------- */
void AngleClass2::coeff(int which, int narg, char **arg)
void AngleClass2::coeff(int narg, char **arg)
{
if (which < 0 || which > 2)
error->all("Invalid coeffs for this angle style");
if (narg < 2) error->all("Incorrect args for angle coefficients");
if (!allocated) allocate();
int ilo,ihi;
@ -275,7 +275,39 @@ void AngleClass2::coeff(int which, int narg, char **arg)
int count = 0;
if (which == 0) {
if (strcmp(arg[1],"bb") == 0) {
if (narg != 5) error->all("Incorrect args for angle coefficients");
double bb_k_one = force->numeric(arg[2]);
double bb_r1_one = force->numeric(arg[3]);
double bb_r2_one = force->numeric(arg[4]);
for (int i = ilo; i <= ihi; i++) {
bb_k[i] = bb_k_one;
bb_r1[i] = bb_r1_one;
bb_r2[i] = bb_r2_one;
setflag_bb[i] = 1;
count++;
}
} else if (strcmp(arg[1],"ba") == 0) {
if (narg != 6) error->all("Incorrect args for angle coefficients");
double ba_k1_one = force->numeric(arg[2]);
double ba_k2_one = force->numeric(arg[3]);
double ba_r1_one = force->numeric(arg[4]);
double ba_r2_one = force->numeric(arg[5]);
for (int i = ilo; i <= ihi; i++) {
ba_k1[i] = ba_k1_one;
ba_k2[i] = ba_k2_one;
ba_r1[i] = ba_r1_one;
ba_r2[i] = ba_r2_one;
setflag_ba[i] = 1;
count++;
}
} else {
if (narg != 5) error->all("Incorrect args for angle coefficients");
double theta0_one = force->numeric(arg[1]);
@ -295,40 +327,6 @@ 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 = 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;
bb_r1[i] = bb_r1_one;
bb_r2[i] = bb_r2_one;
setflag_bb[i] = 1;
count++;
}
}
if (which == 2) {
if (narg != 5) error->all("Incorrect args for angle coefficients");
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;
ba_k2[i] = ba_k2_one;
ba_r1[i] = ba_r1_one;
ba_r2[i] = ba_r2_one;
setflag_ba[i] = 1;
count++;
}
}
if (count == 0) error->all("Incorrect args for angle coefficients");
for (int i = ilo; i <= ihi; i++)