From 34d091a1f61665df6082e56fcef64fdf7275aee2 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Fri, 6 Jan 2017 14:25:55 -0600
Subject: [PATCH] added configuration syntax for specifying gridFileScale for
particles
---
src/Configuration.cpp | 11 +++++++++++
src/Configuration.h | 1 +
2 files changed, 12 insertions(+)
diff --git a/src/Configuration.cpp b/src/Configuration.cpp
index c38ba2a..fc8400d 100644
--- a/src/Configuration.cpp
+++ b/src/Configuration.cpp
@@ -149,6 +149,8 @@ Configuration::Configuration(const char* config_file, int simNum, bool debug) :
if (len >= 3 && map[len-3]=='.' && map[len-2]=='d' && map[len-1]=='x') {
// A dx file. Load the old-fashioned way.
part[i].pmf = new BaseGrid(map.val());
+ if (partGridFileScale[i] != 1.0f) part[i].pmf->scale(partGridFileScale[i]);
+
part[i].meanPmf = part[i].pmf->mean();
printf("Loaded dx grid `%s'.\n", map.val());
printf("System size %s.\n", part[i].pmf->getExtent().toString().val());
@@ -382,6 +384,7 @@ Configuration::~Configuration() {
// Particle parameters
delete[] part;
delete[] partGridFile;
+ delete[] partGridFileScale;
delete[] partForceXGridFile;
delete[] partForceYGridFile;
delete[] partForceZGridFile;
@@ -595,6 +598,7 @@ int Configuration::readParameters(const char * config_file) {
// Allocate the particle variables.
part = new BrownianParticleType[numParts];
partGridFile = new String[numParts];
+ partGridFileScale = new float[numParts];
partForceXGridFile = new String[numParts];
partForceYGridFile = new String[numParts];
partForceZGridFile = new String[numParts];
@@ -610,6 +614,11 @@ int Configuration::readParameters(const char * config_file) {
// Allocate rigid body types
rigidBody = new RigidBodyType[numRigidTypes];
+ // Set a default
+ for (int i = 0; i < numParts; ++i) {
+ partGridFileScale[i] = 1.0f;
+ }
+
int btfcap = 10;
bondTableFile = new String[btfcap];
@@ -782,6 +791,8 @@ int Configuration::readParameters(const char * config_file) {
}
if (readDihedralFile(value, ++currDihedral))
numTabDihedralFiles++;
+ } else if (param == String("gridFileScale")) {
+ partGridFileScale[currPart] = (float) strtod(value.val(), NULL);
} else if (param == String("rigidBodyPotential")) {
partRigidBodyGrid[currPart].push_back(value);
}
diff --git a/src/Configuration.h b/src/Configuration.h
index dfd5c37..24091c9 100644
--- a/src/Configuration.h
+++ b/src/Configuration.h
@@ -180,6 +180,7 @@ public:
bool readAnglesFromFile;
bool readDihedralsFromFile;
String* partGridFile;
+ float* partGridFileScale;
std::vector< std::vector<String> > partRigidBodyGrid;
String* partDiffusionGridFile;
String* partForceXGridFile;
--
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