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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9089 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-11-21 16:36:52 +00:00
parent de40c5ec0a
commit e6a0e1ee51
5 changed files with 72 additions and 75 deletions
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14
src/USER-MISC/angle_fourier_simple.cpp
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@ -13,7 +13,7 @@
/* ----------------------------------------------------------------------
Contributing author: Loukas D. Peristeras (Scienomics SARL)
[ based on angle_cosine_quared.cpp Naveen Michaud-Agrawal (Johns Hopkins U)]
[ based on angle_cosine_squared.cpp Naveen Michaud-Agrawal (Johns Hopkins U)]
------------------------------------------------------------------------- */
#include "math.h"
@ -98,12 +98,12 @@ void AngleFourierSimple::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;
// force & energy
th = acos(c);
nth = N[type]*acos(c);
cn = cos(nth);
@ -160,7 +160,7 @@ void AngleFourierSimple::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);
}
}
@ -256,7 +256,7 @@ double AngleFourierSimple::single(int type, int i1, int i2, int i3)
double delz1 = x[i1][2] - x[i2][2];
domain->minimum_image(delx1,dely1,delz1);
double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
double delx2 = x[i3][0] - x[i2][0];
double dely2 = x[i3][1] - x[i2][1];
double delz2 = x[i3][2] - x[i2][2];
@ -268,7 +268,7 @@ double AngleFourierSimple::single(int type, int i1, int i2, int i3)
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
double cn = cos(N[type]*acos(c));
double eng = k[type]*(1.0+C[type]*cn);
return eng;
}