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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8207 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-06-01 17:21:22 +00:00
parent 978a99e098
commit 611e614170
3 changed files with 12 additions and 5 deletions
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2
lib/README
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@ -13,6 +13,8 @@ atc atomistic-to-continuum methods, USER-ATC package
from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
awpmd antisymmetrized wave packet molecular dynamics, AWPMD package
from Ilya Valuev (JIHT RAS)
colvars collective variable module (Metadynamics, ABF and more)
from Giacomo Fiorin and Jerome Henin (ICMS, Temple U)
cuda NVIDIA GPU routines, USER-CUDA package
from Christian Trott (U Tech Ilmenau)
gpu graphical processor (GPU) routines, GPU package

3
lib/colvars/colvarcomp.h
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@ -1223,7 +1223,8 @@ inline void colvar::spin_angle::wrap (colvarvalue &x) const
inline cvm::real colvar::TYPE::dist2 (colvarvalue const &x1, \
colvarvalue const &x2) const \
{ \
return std::pow (x1.real_value - x2.real_value, int (2)); \
const cvm::real tmp = x1.real_value - x2.real_value; \
return tmp*tmp; \
} \
\
inline colvarvalue colvar::TYPE::dist2_lgrad (colvarvalue const &x1, \

12
lib/colvars/colvarvalue.h
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@ -636,13 +636,17 @@ inline cvm::real colvarvalue::dist2 (colvarvalue const &x2) const
colvarvalue::check_types (*this, x2);
switch (this->value_type) {
case colvarvalue::type_scalar:
return std::pow (this->real_value - x2.real_value, int (2));
case colvarvalue::type_scalar: {
const cvm::real tmp = this->real_value - x2.real_value;
return tmp*tmp;
}
case colvarvalue::type_vector:
return (this->rvector_value - x2.rvector_value).norm2();
case colvarvalue::type_unitvector:
case colvarvalue::type_unitvector: {
// angle between (*this) and x2 is the distance
return std::pow (std::acos (this->rvector_value * x2.rvector_value), int (2));
const cvm::real tmp = std::acos (this->rvector_value * x2.rvector_value);
return tmp*tmp;
}
case colvarvalue::type_quaternion:
// angle between (*this) and x2 is the distance, the quaternion
// object has it implemented internally