From 71a0fd853f4a32d40d94f06bd7ca14876dc0070c Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 6 Jun 2017 09:55:21 +0100
Subject: [PATCH] Added option to caclulate sum and made small change to
Steinhardt to avoid if statements
---
src/crystallization/Steinhardt.cpp | 8 ++++++--
src/multicolvar/ActionVolume.cpp | 2 +-
2 files changed, 7 insertions(+), 3 deletions(-)
diff --git a/src/crystallization/Steinhardt.cpp b/src/crystallization/Steinhardt.cpp
index e6f7eb28e..261c07996 100644
--- a/src/crystallization/Steinhardt.cpp
+++ b/src/crystallization/Steinhardt.cpp
@@ -99,14 +99,16 @@ void Steinhardt::calculateVector( multicolvar::AtomValuePack& myatoms ) const {
// The complex number of which we have to take powers
std::complex<double> com1( distance[0]/dlen,distance[1]/dlen );
+ powered = std::complex<double>(1.0,0.0);
// Do stuff for all other m values
for(unsigned m=1; m<=tmom; ++m) {
// Calculate Legendre Polynomial
poly_ass=deriv_poly( m, distance[2]/dlen, dpoly_ass );
// Calculate power of complex number
- if(std::abs(com1)>epsilon) powered=pow(com1,m-1);
- else powered = std::complex<double>(0.,0.);
+ // if(std::abs(com1)>epsilon) powered=pow(com1,m-1);
+ // else if(m==1) powered=std::complex<double>(1.,0);
+ // else powered = std::complex<double>(0.,0.);
// Real and imaginary parts of z
real_z = real(com1*powered); imag_z = imag(com1*powered );
@@ -140,6 +142,8 @@ void Steinhardt::calculateVector( multicolvar::AtomValuePack& myatoms ) const {
accumulateSymmetryFunction( 2+tmom-m, i, pref*sw*tq6, pref*myrealvec, pref*Tensor( -myrealvec,distance ), myatoms );
// Imaginary part
accumulateSymmetryFunction( 2+ncomp+tmom-m, i, -pref*sw*itq6, -pref*myimagvec, pref*Tensor( myimagvec,distance ), myatoms );
+ // Calculate next power of complex number
+ powered *= com1;
}
}
}
diff --git a/src/multicolvar/ActionVolume.cpp b/src/multicolvar/ActionVolume.cpp
index d57f55b68..b54290464 100644
--- a/src/multicolvar/ActionVolume.cpp
+++ b/src/multicolvar/ActionVolume.cpp
@@ -28,7 +28,7 @@ void ActionVolume::registerKeywords( Keywords& keys ) {
VolumeGradientBase::registerKeywords( keys );
if( keys.reserved("VMEAN") ) keys.use("VMEAN");
keys.use("MEAN"); keys.use("LESS_THAN"); keys.use("MORE_THAN");
- keys.use("BETWEEN"); keys.use("HISTOGRAM");
+ keys.use("BETWEEN"); keys.use("HISTOGRAM"); keys.use("SUM");
keys.add("compulsory","SIGMA","the width of the function to be used for kernel density estimation");
keys.add("compulsory","KERNEL","gaussian","the type of kernel function to be used");
keys.addFlag("OUTSIDE",false,"calculate quantities for colvars that are on atoms outside the region of interest");
--
GitLab