From 611e614170e9afa333794bd8591294f05fa42887 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 1 Jun 2012 17:21:22 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8207
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
lib/README | 2 ++
lib/colvars/colvarcomp.h | 3 ++-
lib/colvars/colvarvalue.h | 12 ++++++++----
3 files changed, 12 insertions(+), 5 deletions(-)
diff --git a/lib/README b/lib/README
index 84895ba92d..98f4cbef17 100644
--- a/lib/README
+++ b/lib/README
@@ -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
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index fd58983c00..93278400f9 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -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, \
diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h
index 42085bae5a..d78c082af8 100644
--- a/lib/colvars/colvarvalue.h
+++ b/lib/colvars/colvarvalue.h
@@ -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
--
GitLab