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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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28
src/CLASS2/angle_class2.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -116,10 +116,10 @@ void AngleClass2::compute(int eflag, int vflag)
c = delx1*delx2 + dely1*dely2 + delz1*delz2;
c /= r1*r2;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
s = sqrt(1.0 - c*c);
if (s < SMALL) s = SMALL;
s = 1.0/s;
@ -131,14 +131,14 @@ void AngleClass2::compute(int eflag, int vflag)
dtheta3 = dtheta2*dtheta;
dtheta4 = dtheta3*dtheta;
de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
4.0*k4[type]*dtheta3;
a = -de_angle*s;
a11 = a*c / rsq1;
a12 = -a / (r1*r2);
a22 = a*c / rsq2;
f1[0] = a11*delx1 + a12*delx2;
f1[1] = a11*dely1 + a12*dely2;
f1[2] = a11*delz1 + a12*delz2;
@ -227,7 +227,7 @@ void AngleClass2::compute(int eflag, int vflag)
}
if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
delx1,dely1,delz1,delx2,dely2,delz2);
delx1,dely1,delz1,delx2,dely2,delz2);
}
}
@ -283,7 +283,7 @@ void AngleClass2::coeff(int narg, char **arg)
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;
@ -299,7 +299,7 @@ void AngleClass2::coeff(int narg, char **arg)
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;
@ -316,7 +316,7 @@ void AngleClass2::coeff(int narg, char **arg)
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
for (int i = ilo; i <= ihi; i++) {
@ -365,7 +365,7 @@ void AngleClass2::write_restart(FILE *fp)
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void AngleClass2::read_restart(FILE *fp)
@ -381,7 +381,7 @@ void AngleClass2::read_restart(FILE *fp)
fread(&bb_k[1],sizeof(double),atom->nangletypes,fp);
fread(&bb_r1[1],sizeof(double),atom->nangletypes,fp);
fread(&bb_r2[1],sizeof(double),atom->nangletypes,fp);
fread(&ba_k1[1],sizeof(double),atom->nangletypes,fp);
fread(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
fread(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
@ -427,7 +427,7 @@ double AngleClass2::single(int type, int i1, int i2, int i3)
c /= r1*r2;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
double s = sqrt(1.0 - c*c);
if (s < SMALL) s = SMALL;
s = 1.0/s;
@ -436,9 +436,9 @@ double AngleClass2::single(int type, int i1, int i2, int i3)
double dtheta2 = dtheta*dtheta;
double dtheta3 = dtheta2*dtheta;
double dtheta4 = dtheta3*dtheta;
double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4;
double dr1 = r1 - bb_r1[type];
double dr2 = r2 - bb_r2[type];
energy += bb_k[type]*dr1*dr2;