diff --git a/src/Output.C b/src/Output.C index 6a8eec3..e9e5f14 100644 --- a/src/Output.C +++ b/src/Output.C @@ -657,6 +657,15 @@ void SimParameters::close_dcdfile() { } +void SimParameters::close_veldcdfile() { + + Output *output = Node::Object()->output; + if ( ! output ) return; + + output->output_veldcdfile(END_OF_RUN, 0, 0); + +} + void Output::setReplicaDcdIndex(int index) { replicaDcdActive = 1; replicaDcdIndex = index; diff --git a/src/SimParameters.C b/src/SimParameters.C index b5e0b32..eb6313a 100644 --- a/src/SimParameters.C +++ b/src/SimParameters.C @@ -241,6 +241,11 @@ void SimParameters::scriptSet(const char *param, const char *value) { strcpy(dcdFilename,value); return; } + if ( ! strncasecmp(param,"velDCDfile",MAX_SCRIPT_PARAM_SIZE) ) { + close_veldcdfile(); // *** implemented in Output.C *** + strcpy(velDcdFilename,value); + return; + } SCRIPT_PARSE_STRING("tclBCArgs",tclBCArgs) SCRIPT_PARSE_VECTOR("eField",eField) SCRIPT_PARSE_FLOAT("eFieldFreq",eFieldFreq) diff --git a/src/SimParameters.h b/src/SimParameters.h index f164a54..2bd3752 100644 --- a/src/SimParameters.h +++ b/src/SimParameters.h @@ -992,6 +992,7 @@ public: void scriptSet(const char *, const char *); // Set parameters at run time void close_dcdfile(); // *** implemented in Output.C *** + void close_veldcdfile(); // *** implemented in Output.C *** static void nonbonded_select(); int isSendSpanningTreeOn(){ return proxySendSpanningTree == 1; }