# | Line 47 | Line 47 | void SimInfo::setBox(double newBox[3]) { | |
---|---|---|
47 | } | |
48 | ||
49 | void SimInfo::setBox(double newBox[3]) { | |
50 | < | |
51 | < | double smallestBoxL, maxCutoff; |
52 | < | int status; |
50 | > | |
51 | int i; | |
52 | + | double tempMat[9]; |
53 | ||
54 | < | for(i=0; i<9; i++) Hmat[i] = 0.0;; |
54 | > | for(i=0; i<9; i++) tempMat[i] = 0.0;; |
55 | ||
56 | < | Hmat[0] = newBox[0]; |
57 | < | Hmat[4] = newBox[1]; |
58 | < | Hmat[8] = newBox[2]; |
60 | < | |
61 | < | calcHmatI(); |
62 | < | calcBoxL(); |
63 | < | |
64 | < | setFortranBoxSize(Hmat, HmatI, &orthoRhombic); |
65 | < | |
66 | < | smallestBoxL = boxLx; |
67 | < | if (boxLy < smallestBoxL) smallestBoxL = boxLy; |
68 | < | if (boxLz < smallestBoxL) smallestBoxL = boxLz; |
69 | < | |
70 | < | maxCutoff = smallestBoxL / 2.0; |
71 | < | |
72 | < | if (rList > maxCutoff) { |
73 | < | sprintf( painCave.errMsg, |
74 | < | "New Box size is forcing neighborlist radius down to %lf\n", |
75 | < | maxCutoff ); |
76 | < | painCave.isFatal = 0; |
77 | < | simError(); |
78 | < | |
79 | < | rList = maxCutoff; |
80 | < | |
81 | < | sprintf( painCave.errMsg, |
82 | < | "New Box size is forcing cutoff radius down to %lf\n", |
83 | < | maxCutoff - 1.0 ); |
84 | < | painCave.isFatal = 0; |
85 | < | simError(); |
56 | > | tempMat[0] = newBox[0]; |
57 | > | tempMat[4] = newBox[1]; |
58 | > | tempMat[8] = newBox[2]; |
59 | ||
60 | < | rCut = rList - 1.0; |
60 | > | setBoxM( tempMat ); |
61 | ||
89 | – | // list radius changed so we have to refresh the simulation structure. |
90 | – | refreshSim(); |
91 | – | } |
92 | – | |
93 | – | if (rCut > maxCutoff) { |
94 | – | sprintf( painCave.errMsg, |
95 | – | "New Box size is forcing cutoff radius down to %lf\n", |
96 | – | maxCutoff ); |
97 | – | painCave.isFatal = 0; |
98 | – | simError(); |
99 | – | |
100 | – | status = 0; |
101 | – | LJ_new_rcut(&rCut, &status); |
102 | – | if (status != 0) { |
103 | – | sprintf( painCave.errMsg, |
104 | – | "Error in recomputing LJ shifts based on new rcut\n"); |
105 | – | painCave.isFatal = 1; |
106 | – | simError(); |
107 | – | } |
108 | – | } |
62 | } | |
63 | ||
64 | void SimInfo::setBoxM( double theBox[9] ){ | |
# | Line 114 | Line 67 | void SimInfo::setBoxM( double theBox[9] ){ | |
67 | double smallestBoxL, maxCutoff; | |
68 | ||
69 | for(i=0; i<9; i++) Hmat[i] = theBox[i]; | |
70 | + | |
71 | + | cerr |
72 | + | << "setting Hmat ->\n" |
73 | + | << "[ " << Hmat[0] << ", " << Hmat[3] << ", " << Hmat[6] << " ]\n" |
74 | + | << "[ " << Hmat[1] << ", " << Hmat[4] << ", " << Hmat[7] << " ]\n" |
75 | + | << "[ " << Hmat[2] << ", " << Hmat[5] << ", " << Hmat[8] << " ]\n"; |
76 | + | |
77 | calcHmatI(); | |
78 | calcBoxL(); | |
79 | + | |
80 | + | |
81 | ||
82 | setFortranBoxSize(Hmat, HmatI, &orthoRhombic); | |
83 | ||
# | Line 175 | Line 137 | void SimInfo::scaleBox(double scale) { | |
137 | void SimInfo::scaleBox(double scale) { | |
138 | double theBox[9]; | |
139 | int i; | |
140 | + | |
141 | + | cerr << "Scaling box by " << scale << "\n"; |
142 | ||
143 | for(i=0; i<9; i++) theBox[i] = Hmat[i]*scale; | |
144 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |