From 14260aae13fd27adf20d04ec490945e8b812908f Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Mon, 21 Aug 2017 10:24:52 -0500
Subject: [PATCH] Added option for copying coordinates to all replicas; by
default this is on
---
src/Configuration.cpp | 5 ++++-
src/Configuration.h | 1 +
src/GrandBrownTown.cu | 12 +++++++-----
3 files changed, 12 insertions(+), 6 deletions(-)
diff --git a/src/Configuration.cpp b/src/Configuration.cpp
index 51679b9..df7d842 100644
--- a/src/Configuration.cpp
+++ b/src/Configuration.cpp
@@ -541,6 +541,7 @@ void Configuration::setDefaults() {
inputCoordinates = "";
restartCoordinates = "";
+ copyReplicaCoordinates = 1;
numberFluct = 0;
numberFluctPeriod = 200;
interparticleForce = 1;
@@ -674,6 +675,8 @@ int Configuration::readParameters(const char * config_file) {
inputCoordinates = value;
else if (param == String("restartCoordinates"))
restartCoordinates = value;
+ else if (param == String("copyReplicaCoordinates"))
+ copyReplicaCoordinates = atoi(value.val());
else if (param == String("temperature"))
temperature = (float) strtod(value.val(),NULL);
else if (param == String("temperatureGrid"))
@@ -1612,7 +1615,7 @@ bool Configuration::loadCoordinates(const char* file_name) {
return false;
}
- if (count >= num) {
+ if (count >= num*simNum) {
printf("WARNING: Too many coordinates in coordinate file %s.\n", file_name);
fclose(inp);
return true;
diff --git a/src/Configuration.h b/src/Configuration.h
index 4e8bad2..b4d4587 100644
--- a/src/Configuration.h
+++ b/src/Configuration.h
@@ -139,6 +139,7 @@ public:
String temperatureGridFile;
String inputCoordinates;
String inputRBCoordinates;
+ int copyReplicaCoordinates;
String restartCoordinates;
int numberFluct;
int interparticleForce;
diff --git a/src/GrandBrownTown.cu b/src/GrandBrownTown.cu
index e474b7d..216486e 100644
--- a/src/GrandBrownTown.cu
+++ b/src/GrandBrownTown.cu
@@ -60,13 +60,15 @@ GrandBrownTown::GrandBrownTown(const Configuration& c, const char* outArg,
// Replicate identical initial conditions across all replicas
- // TODO: add an option to generate random initial conditions for all replicas
for (int r = 0; r < numReplicas; ++r) {
- std::copy(c.pos, c.pos + num, pos + r*num);
- std::copy(c.type, c.type + num, type + r*num);
- std::copy(c.serial, c.serial + num, serial + r*num);
+ std::copy(c.type, c.type + num, type + r*num);
+ std::copy(c.serial, c.serial + num, serial + r*num);
+ if (c.copyReplicaCoordinates > 0)
+ std::copy(c.pos, c.pos + num, pos + r*num);
}
-
+ if (c.copyReplicaCoordinates <= 0)
+ std::copy(c.pos, c.pos + numReplicas*num, pos);
+
currSerial = c.currSerial; // serial number of the next new particle
name = c.name; // list of particle types! useful when 'numFluct == 1'
posLast = c.posLast; // previous positions of particles (used for computing ionic current)
--
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