ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update Colvars to version 2021-08-03

Browse Source
This commit is contained in:
Giacomo Fiorin
2021-08-03 18:03:09 -04:00
parent 50e8d7c36b
commit 2a9be42758
48 changed files with 2557 additions and 527 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
lib/colvars/colvarvalue.cpp
View File

@ -224,7 +224,7 @@ void colvarvalue::is_derivative()
colvarvalue::colvarvalue(colvarvalue const &x)
: value_type(x.type())
: value_type(x.type()), real_value(0.0)
{
switch (x.type()) {
case type_scalar:
@ -252,6 +252,7 @@ colvarvalue::colvarvalue(colvarvalue const &x)
colvarvalue::colvarvalue(cvm::vector1d<cvm::real> const &v, Type vti)
: real_value(0.0)
{
if ((vti != type_vector) && (v.size() != num_dimensions(vti))) {
cvm::error("Error: trying to initialize a variable of type \""+type_desc(vti)+
@ -579,16 +580,7 @@ colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const
cvm::rvector const &v1 = this->rvector_value;
cvm::rvector const &v2 = x2.rvector_value;
cvm::real const cos_t = v1 * v2;
cvm::real const sin_t = cvm::sqrt(1.0 - cos_t*cos_t);
return colvarvalue( 2.0 * sin_t *
cvm::rvector((-1.0) * sin_t * v2.x +
cos_t/sin_t * (v1.x - cos_t*v2.x),
(-1.0) * sin_t * v2.y +
cos_t/sin_t * (v1.y - cos_t*v2.y),
(-1.0) * sin_t * v2.z +
cos_t/sin_t * (v1.z - cos_t*v2.z)
),
colvarvalue::type_unit3vectorderiv );
return colvarvalue(2.0 * (cos_t * v1 - v2), colvarvalue::type_unit3vectorderiv);
}
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv: