| 6 |
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* redistribute this software in source and binary code form, provided |
| 7 |
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* that the following conditions are met: |
| 8 |
|
* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
| 18 |
< |
* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
| 12 |
< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
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* distribution. |
| 28 |
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* arising out of the use of or inability to use software, even if the |
| 29 |
|
* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* such damages. |
| 31 |
+ |
* |
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+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
+ |
* research, please cite the appropriate papers when you publish your |
| 34 |
+ |
* work. Good starting points are: |
| 35 |
+ |
* |
| 36 |
+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
+ |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
+ |
* [4] Vardeman & Gezelter, in progress (2009). |
| 40 |
|
*/ |
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|
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/** |
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#include "utils/NumericConstant.hpp" |
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#include "utils/simError.h" |
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#include "utils/Utility.hpp" |
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< |
namespace oopse { |
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> |
#include <cstdio> |
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|
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+ |
namespace OpenMD { |
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+ |
|
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void Snapshot::setHmat(const Mat3x3d& m) { |
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hmat_ = m; |
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invHmat_ = hmat_.inverse(); |
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|
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– |
|
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//prepare fortran Hmat |
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RealType fortranHmat[9]; |
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RealType fortranInvHmat[9]; |
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|
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if( orthoRhombic_ ) { |
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sprintf( painCave.errMsg, |
| 93 |
< |
"OOPSE is switching from the default Non-Orthorhombic\n" |
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> |
"OpenMD is switching from the default Non-Orthorhombic\n" |
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"\tto the faster Orthorhombic periodic boundary computations.\n" |
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"\tThis is usually a good thing, but if you want the\n" |
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"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n" |
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"\tvariable ( currently set to %G ) smaller.\n", |
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orthoTolerance_); |
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< |
painCave.severity = OOPSE_INFO; |
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> |
painCave.severity = OPENMD_INFO; |
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simError(); |
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} |
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else { |
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sprintf( painCave.errMsg, |
| 104 |
< |
"OOPSE is switching from the faster Orthorhombic to the more\n" |
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> |
"OpenMD is switching from the faster Orthorhombic to the more\n" |
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|
"\tflexible Non-Orthorhombic periodic boundary computations.\n" |
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"\tThis is usually because the box has deformed under\n" |
| 107 |
|
"\tNPTf integration. If you want to live on the edge with\n" |
| 108 |
|
"\tthe Orthorhombic computations, make the orthoBoxTolerance\n" |
| 109 |
|
"\tvariable ( currently set to %G ) larger.\n", |
| 110 |
|
orthoTolerance_); |
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< |
painCave.severity = OOPSE_WARNING; |
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> |
painCave.severity = OPENMD_WARNING; |
| 112 |
|
simError(); |
| 113 |
|
} |
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} |
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|
// calc the wrapped real coordinates from the wrapped scaled coordinates |
| 137 |
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pos = hmat_ * scaled; |
| 138 |
|
|
| 139 |
< |
} else {//if it is orthoRhombic, we could improve efficiency by only caculating the diagonal element |
| 139 |
> |
} else { |
| 140 |
> |
|
| 141 |
> |
// if it is orthoRhombic, we could improve efficiency by only |
| 142 |
> |
// caculating the diagonal element |
| 143 |
|
|
| 144 |
|
// calc the scaled coordinates. |
| 145 |
|
for (i=0; i<3; i++) { |
| 154 |
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// calc the wrapped real coordinates from the wrapped scaled coordinates |
| 155 |
|
for (i=0; i<3; i++) { |
| 156 |
|
pos[i] = scaled[i] * hmat_(i, i); |
| 157 |
< |
} |
| 154 |
< |
|
| 157 |
> |
} |
| 158 |
|
} |
| 156 |
– |
|
| 159 |
|
} |
| 160 |
|
|
| 161 |
|
Vector3d Snapshot::getCOM() { |
| 162 |
|
if( !hasCOM_ ) { |
| 163 |
|
sprintf( painCave.errMsg, "COM was requested before COM was computed!\n"); |
| 164 |
< |
painCave.severity = OOPSE_ERROR; |
| 164 |
> |
painCave.severity = OPENMD_ERROR; |
| 165 |
|
simError(); |
| 166 |
|
} |
| 167 |
|
return COM_; |
| 170 |
|
Vector3d Snapshot::getCOMvel() { |
| 171 |
|
if( !hasCOM_ ) { |
| 172 |
|
sprintf( painCave.errMsg, "COMvel was requested before COM was computed!\n"); |
| 173 |
< |
painCave.severity = OOPSE_ERROR; |
| 173 |
> |
painCave.severity = OPENMD_ERROR; |
| 174 |
|
simError(); |
| 175 |
|
} |
| 176 |
|
return COMvel_; |
| 179 |
|
Vector3d Snapshot::getCOMw() { |
| 180 |
|
if( !hasCOM_ ) { |
| 181 |
|
sprintf( painCave.errMsg, "COMw was requested before COM was computed!\n"); |
| 182 |
< |
painCave.severity = OOPSE_ERROR; |
| 182 |
> |
painCave.severity = OPENMD_ERROR; |
| 183 |
|
simError(); |
| 184 |
|
} |
| 185 |
|
return COMw_; |
| 186 |
|
} |
| 185 |
– |
|
| 187 |
|
} |
| 188 |
|
|
