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/* -------------------------------------------------------------------------- *
* SimTK Core: SimTK Simbody(tm) *
* -------------------------------------------------------------------------- *
* 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: Christopher Bruns *
* 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. *
* -------------------------------------------------------------------------- */
#include "SimTKmolmodel.h"
#include <iostream>
#include <fstream>
using namespace SimTK;
void testConstructArgon() {
Argon argon;
// std::ofstream os("C:/test_argon.pdb");
std::ostream& os = std::cout;
argon.writeDefaultPdb(os);
}
void testConstructMethane() {
Methane m;
// std::ofstream os("C:/test_methane.pdb");
std::ostream& os = std::cout;
m.writeDefaultPdb(os);
}
void testConstructEthane() {
Ethane e;
// std::ofstream os("C:/test_ethane.pdb");
std::ostream& os = std::cout;
e.writeDefaultPdb(os);
e.setDefaultTorsionAngle(10*Deg2Rad);
e.writeDefaultPdb(os);
e.setDefaultTorsionAngle(20*Deg2Rad);
e.writeDefaultPdb(os);
e.setDefaultTorsionAngle(30*Deg2Rad);
e.writeDefaultPdb(os);
e.setDefaultTorsionAngle(60*Deg2Rad);
e.writeDefaultPdb(os);
}
void testConstructSerine() {
AminoAcidResidue::Serine ser;
// std::ofstream os("C:/test_serine.pdb");
std::ostream& os = std::cout;
ser.writeDefaultPdb(os);
}
void testConstructProtein() {
Protein p("ACDEFGHIKLMNPQRSTVWY");
// Protein p("AAPAA");
// std::ofstream os("C:/test_protein.pdb");
std::ostream& os = std::cout;
p.writeDefaultPdb(os);
}
void testConstructRna() {
RibonucleotideResidue::Adenylate a;
// std::ofstream os("C:/test_rna.pdb");
std::ostream& os = std::cout;
a.writeDefaultPdb(os);
}
int main() {
try
{
testConstructArgon();
testConstructMethane();
testConstructEthane();
testConstructSerine();
testConstructProtein();
testConstructRna();
}
catch (const std::exception& e)
{
printf("EXCEPTION THROWN: %s\n", e.what());
}
catch (...)
{
printf("UNKNOWN EXCEPTION THROWN\n");
} return 0;
}
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