[ViewVC] Diff of: OpenMD/branches/development/src/applications/staticProps/RhoR.cpp

Comparing branches/development/src/applications/staticProps/RhoR.cpp (file contents):
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

#	Line 35 \| Line 35
35		*
36		* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 103 \| Line 103 \| namespace OpenMD {
103		RealType distance = r12.length();
104
105		if (distance < len_) {
106	<	int whichBin = distance / deltaR_;
106	>	int whichBin = int(distance / deltaR_);
107		histogram_[whichBin] += 1;
108		}
109
#	Line 122 \| Line 122 \| namespace OpenMD {
122		RealType particleDensity = 3.0 * info_->getNGlobalMolecules() / (4.0 * NumericConstant::PI * pow(particleR_,3));
123		RealType pairConstant = ( 4.0 * NumericConstant::PI * particleDensity ) / 3.0;
124
125	<	for(int i = 0 ; i < histogram_.size(); ++i){
125	>	for(unsigned int i = 0 ; i < histogram_.size(); ++i){
126
127		RealType rLower = i * deltaR_;
128		RealType rUpper = rLower + deltaR_;
#	Line 141 \| Line 141 \| namespace OpenMD {
141		if (rdfStream.is_open()) {
142		rdfStream << "#radial density function rho(r)\n";
143		rdfStream << "#r\tcorrValue\n";
144	<	for (int i = 0; i < avgRhoR_.size(); ++i) {
144	>	for (unsigned int i = 0; i < avgRhoR_.size(); ++i) {
145		RealType r = deltaR_ * (i + 0.5);
146		rdfStream << r << "\t" << avgRhoR_[i]/nProcessed_ << "\n";
147		}

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