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more work on read_data and write_data

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This commit is contained in:
Steve Plimpton
2023-09-13 13:29:37 -06:00
parent c7e794146f
commit e5f3fcbbf4
18 changed files with 488 additions and 14 deletions
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14
src/domain.cpp
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@ -627,7 +627,7 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
if (bvec1[2] > 0.0) theta2 = -theta2;
MathExtra::axisangle_to_quat(xaxis,theta2,quat2);
// quat = transformation via single quat = quat2 * quat1
// quat_g2r = transformation via single quat = quat2 * quat1
// rotate_g2r = general to restricted transformation matrix
// if dot < 0.0 (A x B not in C direction)
// flip sign of z component of transform,
@ -635,9 +635,8 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
// rotate_r2g = restricted to general transformation matrix
// simply a transpose of rotate_g2r since orthonormal
double quat[4];
MathExtra::quatquat(quat2,quat1,quat);
MathExtra::quat_to_mat(quat,rotate_g2r);
MathExtra::quatquat(quat2,quat1,quat_g2r);
MathExtra::quat_to_mat(quat_g2r,rotate_g2r);
if (dot < 0.0) {
rotate_g2r[2][0] = -rotate_g2r[2][0];
@ -670,10 +669,11 @@ void Domain::define_general_triclinic(double *avec_caller, double *bvec_caller,
printf("Rotvec1: %g %g %g\n",rot1[0],rot1[1],rot1[2]);
printf("Theta2: %g\n",theta2);
printf("Rotvec2: %g %g %g\n",xaxis[0],xaxis[1],xaxis[2]);
printf("Quat: %g %g %g %g\n",quat[0],quat[1],quat[2],quat[3]);
double angle = 2.0*acos(quat[0]);
printf("Quat: %g %g %g %g\n",quat_g2r[0],quat_g2r[1],quat_g2r[2],quat_g2r[3]);
double angle = 2.0*acos(quat_g2r[0]);
printf("Theta: %g\n",angle);
printf("Rotvec: %g %g %g\n",quat[1]/sin(0.5*angle),quat[2]/sin(0.5*angle),quat[3]/sin(0.5*angle));
printf("Rotvec: %g %g %g\n",quat_g2r[1]/sin(0.5*angle),quat_g2r[2]/sin(0.5*angle),
quat_g2r[3]/sin(0.5*angle));
printf("Aprime: %g %g %g\n",aprime[0],aprime[1],aprime[2]);
printf("Bprime: %g %g %g\n",bprime[0],bprime[1],bprime[2]);
printf("Cprime: %g %g %g\n",cprime[0],cprime[1],cprime[2]);