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#ifndef SetSingleBondMobility_H_
#define SetSingleBondMobility_H_
/* -------------------------------------------------------------------------- *
* SimTK Core: SimTK Molmodel *
* -------------------------------------------------------------------------- *
* This is part of the SimTK Core biosimulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2006-7 Stanford University and the Authors. *
* Authors: Samuel Flores *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
//using std::cout;
//using std::endl;
class SetSingleBondMobility : public Biopolymer { public:
SetSingleBondMobility (
Biopolymer & myChain,
int firstResidueNumber,
int lastResidueNumber,
string firstAtomName,
string secondAtomName,
BondMobility::Mobility mobility = BondMobility::Free
)
{
//for (int residueNumber = firstResidueNumber; residueNumber <= lastResidueNumber; residueNumber ++)
{
stringstream ss3;
ss3<<firstResidueNumber<<"/"<<firstAtomName; //"C1*";
stringstream ss4;
ss4<< lastResidueNumber<<"/"<<secondAtomName; //(myLeontisWesthofBondRow2.residue1Atom[1]);
myChain.setBondMobility(mobility,ss3.str(),ss4.str());
}
}
};
#endif
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