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WIP: Integrate support for GlobalMaster and CUDAGlobalMaster #914

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WIP: Integrate support for GlobalMaster and CUDAGlobalMaster #914

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87a664d
build: Build colvarproxy_cudaglobalmaster with NAMD
giacomofiorin Nov 13, 2025
54d6ac7
cleanup: Use enum class for PDB field in NAMD reader
giacomofiorin Nov 13, 2025
2187daf
refactor: Separate colvarproxy_namd setup steps (those that depend on…
giacomofiorin Nov 13, 2025
2c253b9
refactor: Separate colvarproxy_namd run steps
giacomofiorin Nov 13, 2025
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10 changes: 9 additions & 1 deletion namd/src/GlobalMasterColvars.C
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Original file line number Diff line number Diff line change
Expand Up @@ -5,10 +5,18 @@
#include "colvarproxy_namd.h"


GlobalMasterColvars::GlobalMasterColvars() : proxy(new colvarproxy_namd(this)) {}
GlobalMasterColvars::GlobalMasterColvars()
{
proxy.reset(new colvarproxy_namd());
proxy->set_gm_object(this);
proxy->init();
proxy->init_module();
}


GlobalMasterColvars::~GlobalMasterColvars() { reset(); }


void GlobalMasterColvars::calculate() { proxy->calculate(); }


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