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more 'war on tabs'

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This commit is contained in:
Axel Kohlmeyer
2019-03-29 10:21:44 -04:00
parent 1bf5047c7a
commit ff819be807
8 changed files with 126 additions and 124 deletions
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76
src/compute_angle_local.cpp
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@ -88,7 +88,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
int n = strlen(arg[iarg+2]) + 1;
tstr = new char[n];
strcpy(tstr,arg[iarg+2]);
tflag = 1;
tflag = 1;
} else error->all(FLERR,"Illegal compute angle/local command");
iarg += 3;
} else error->all(FLERR,"Illegal compute angle/local command");
@ -102,9 +102,9 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvar; i++) {
vvar[i] = input->variable->find(vstr[i]);
if (vvar[i] < 0)
error->all(FLERR,"Variable name for copute angle/local does not exist");
error->all(FLERR,"Variable name for copute angle/local does not exist");
if (!input->variable->equalstyle(vvar[i]))
error->all(FLERR,"Variable for compute angle/local is invalid style");
error->all(FLERR,"Variable for compute angle/local is invalid style");
}
if (tstr) {
@ -153,7 +153,7 @@ void ComputeAngleLocal::init()
for (int i = 0; i < nvar; i++) {
vvar[i] = input->variable->find(vstr[i]);
if (vvar[i] < 0)
error->all(FLERR,"Variable name for compute angle/local does not exist");
error->all(FLERR,"Variable name for compute angle/local does not exist");
}
if (tstr) {
@ -261,53 +261,53 @@ int ComputeAngleLocal::compute_angles(int flag)
// theta needed by one or more outputs
if (tflag) {
delx1 = x[atom1][0] - x[atom2][0];
dely1 = x[atom1][1] - x[atom2][1];
delz1 = x[atom1][2] - x[atom2][2];
domain->minimum_image(delx1,dely1,delz1);
delx1 = x[atom1][0] - x[atom2][0];
dely1 = x[atom1][1] - x[atom2][1];
delz1 = x[atom1][2] - x[atom2][2];
domain->minimum_image(delx1,dely1,delz1);
rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
r1 = sqrt(rsq1);
delx2 = x[atom3][0] - x[atom2][0];
dely2 = x[atom3][1] - x[atom2][1];
delz2 = x[atom3][2] - x[atom2][2];
domain->minimum_image(delx2,dely2,delz2);
rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
r1 = sqrt(rsq1);
delx2 = x[atom3][0] - x[atom2][0];
dely2 = x[atom3][1] - x[atom2][1];
delz2 = x[atom3][2] - x[atom2][2];
domain->minimum_image(delx2,dely2,delz2);
rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
r2 = sqrt(rsq2);
rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
r2 = sqrt(rsq2);
// c = cosine of angle
// theta = angle in radians
// c = cosine of angle
// theta = angle in radians
c = delx1*delx2 + dely1*dely2 + delz1*delz2;
c /= r1*r2;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
theta = acos(c);
c = delx1*delx2 + dely1*dely2 + delz1*delz2;
c /= r1*r2;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
theta = acos(c);
}
if (nvalues == 1) ptr = &vlocal[m];
else ptr = alocal[m];
if (nvar) {
ivar = 0;
if (tstr) input->variable->internal_set(tvar,theta);
ivar = 0;
if (tstr) input->variable->internal_set(tvar,theta);
}
for (n = 0; n < nvalues; n++) {
switch (bstyle[n]) {
case THETA:
ptr[n] = 180.0*theta/MY_PI;
break;
case ENG:
if (atype > 0) ptr[n] = angle->single(atype,atom1,atom2,atom3);
else ptr[n] = 0.0;
break;
case VARIABLE:
ptr[n] = input->variable->compute_equal(vvar[ivar]);
ivar++;
break;
switch (bstyle[n]) {
case THETA:
ptr[n] = 180.0*theta/MY_PI;
break;
case ENG:
if (atype > 0) ptr[n] = angle->single(atype,atom1,atom2,atom3);
else ptr[n] = 0.0;
break;
case VARIABLE:
ptr[n] = input->variable->compute_equal(vvar[ivar]);
ivar++;
break;
}
}