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39 collection of in-line ready operations:
41 lookup-table optimized scalar operations:
42 real gmx_invsqrt(real x)
43 void vecinvsqrt(real in[],real out[],int n)
44 void vecrecip(real in[],real out[],int n)
49 void rvec_add(const rvec a,const rvec b,rvec c) c = a + b
50 void dvec_add(const dvec a,const dvec b,dvec c) c = a + b
51 void ivec_add(const ivec a,const ivec b,ivec c) c = a + b
52 void rvec_inc(rvec a,const rvec b) a += b
53 void dvec_inc(dvec a,const dvec b) a += b
54 void ivec_inc(ivec a,const ivec b) a += b
55 void rvec_sub(const rvec a,const rvec b,rvec c) c = a - b
56 void dvec_sub(const dvec a,const dvec b,dvec c) c = a - b
57 void rvec_dec(rvec a,rvec b) a -= b
58 void copy_rvec(const rvec a,rvec b) b = a (reals)
59 void copy_dvec(const dvec a,dvec b) b = a (reals)
60 void copy_ivec(const ivec a,ivec b) b = a (integers)
61 void ivec_sub(const ivec a,const ivec b,ivec c) c = a - b
62 void svmul(real a,rvec v1,rvec v2) v2 = a * v1
63 void dsvmul(double a,dvec v1,dvec v2) v2 = a * v1
64 void clear_rvec(rvec a) a = 0
65 void clear_dvec(dvec a) a = 0
66 void clear_ivec(rvec a) a = 0
67 void clear_rvecs(int n,rvec v[])
68 real iprod(rvec a,rvec b) = a . b (inner product)
69 double diprod(dvec a,dvec b) = a . b (inner product)
70 real iiprod(ivec a,ivec b) = a . b (integers)
71 real norm2(rvec a) = | a |^2 ( = x*y*z )
72 double dnorm2(dvec a) = | a |^2 ( = x*y*z )
73 real norm(rvec a) = | a |
74 double dnorm(dvec a) = | a |
75 void cprod(rvec a,rvec b,rvec c) c = a x b (cross product)
76 void dprod(rvec a,rvec b,rvec c) c = a x b (cross product)
77 void dprod(rvec a,rvec b,rvec c) c = a * b (direct product)
78 real cos_angle(rvec a,rvec b)
79 real cos_angle_no_table(rvec a,rvec b)
80 real distance2(rvec v1, rvec v2) = | v2 - v1 |^2
81 void unitv(rvec src,rvec dest) dest = src / |src|
82 void unitv_no_table(rvec src,rvec dest) dest = src / |src|
84 matrix (3x3) operations:
85 ! indicates that dest should not be the same as a, b or src
86 the _ur0 varieties work on matrices that have only zeros
87 in the upper right part, such as box matrices, these varieties
88 could produce less rounding errors, not due to the operations themselves,
89 but because the compiler can easier recombine the operations
90 void copy_mat(matrix a,matrix b) b = a
91 void clear_mat(matrix a) a = 0
92 void mmul(matrix a,matrix b,matrix dest) ! dest = a . b
93 void mmul_ur0(matrix a,matrix b,matrix dest) dest = a . b
94 void transpose(matrix src,matrix dest) ! dest = src*
95 void tmmul(matrix a,matrix b,matrix dest) ! dest = a* . b
96 void mtmul(matrix a,matrix b,matrix dest) ! dest = a . b*
97 real det(matrix a) = det(a)
98 void m_add(matrix a,matrix b,matrix dest) dest = a + b
99 void m_sub(matrix a,matrix b,matrix dest) dest = a - b
100 void msmul(matrix m1,real r1,matrix dest) dest = r1 * m1
101 void m_inv_ur0(matrix src,matrix dest) dest = src^-1
102 void m_inv(matrix src,matrix dest) ! dest = src^-1
103 void mvmul(matrix a,rvec src,rvec dest) ! dest = a . src
104 void mvmul_ur0(matrix a,rvec src,rvec dest) dest = a . src
105 void tmvmul_ur0(matrix a,rvec src,rvec dest) dest = a* . src
106 real trace(matrix m) = trace(m)
109 #include "types/simple.h"
111 #include "typedefs.h"
112 #include "sysstuff.h"
113 #include "gmx_fatal.h"
118 static gmx_inline real det(const matrix a)
120 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
121 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
122 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
125 static gmx_inline void mvmul(const matrix a, const rvec src, rvec dest)
127 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
128 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
129 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
134 } /* avoid screwing up indentation */
138 #define EXP_LSB 0x00800000
139 #define EXP_MASK 0x7f800000
141 #define FRACT_MASK 0x007fffff
142 #define FRACT_SIZE 11 /* significant part of fraction */
143 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
144 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
145 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
147 #define PR_VEC(a) a[XX], a[YY], a[ZZ]
149 #ifdef GMX_SOFTWARE_INVSQRT
150 extern const unsigned int * gmx_invsqrt_exptab;
151 extern const unsigned int * gmx_invsqrt_fracttab;
162 #ifdef GMX_SOFTWARE_INVSQRT
163 static real gmx_software_invsqrt(real x)
165 const real half = 0.5;
166 const real three = 3.0;
167 t_convert result, bit_pattern;
168 unsigned int exp, fract;
175 bit_pattern.fval = x;
176 exp = EXP_ADDR(bit_pattern.bval);
177 fract = FRACT_ADDR(bit_pattern.bval);
178 result.bval = gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
181 y = (half*lu*(three-((x*lu)*lu)));
183 y2 = (half*y*(three-((x*y)*y)));
185 return y2; /* 10 Flops */
187 return y; /* 5 Flops */
190 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
192 #endif /* gmx_invsqrt */
197 # define gmx_invsqrt(x) rsqrt(x)
199 # define gmx_invsqrt(x) (1.0/sqrt(x))
203 # define gmx_invsqrt(x) rsqrtf(x)
204 # elif defined HAVE_RSQRT
205 # define gmx_invsqrt(x) rsqrt(x)
206 # elif defined HAVE_SQRTF
207 # define gmx_invsqrt(x) (1.0/sqrtf(x))
209 # define gmx_invsqrt(x) (1.0/sqrt(x))
215 static real sqr(real x)
220 static gmx_inline double dsqr(double x)
225 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
226 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
227 but it's not very much more expensive. */
229 static gmx_inline real series_sinhx(real x)
232 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
235 void vecinvsqrt(real in[], real out[], int n);
236 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
239 void vecrecip(real in[], real out[], int n);
240 /* Perform out[i]=1.0/(in[i]) for n elements */
242 /* Note: If you need a fast version of vecinvsqrt
243 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
244 * versions if your hardware supports it.
246 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
247 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
251 static gmx_inline void rvec_add(const rvec a, const rvec b, rvec c)
264 static gmx_inline void dvec_add(const dvec a, const dvec b, dvec c)
277 static gmx_inline void ivec_add(const ivec a, const ivec b, ivec c)
290 static gmx_inline void rvec_inc(rvec a, const rvec b)
303 static gmx_inline void dvec_inc(dvec a, const dvec b)
316 static gmx_inline void rvec_sub(const rvec a, const rvec b, rvec c)
329 static gmx_inline void dvec_sub(const dvec a, const dvec b, dvec c)
342 static gmx_inline void rvec_dec(rvec a, const rvec b)
355 static gmx_inline void copy_rvec(const rvec a, rvec b)
362 static gmx_inline void copy_rvecn(rvec *a, rvec *b, int startn, int endn)
365 for (i = startn; i < endn; i++)
373 static gmx_inline void copy_dvec(const dvec a, dvec b)
380 static gmx_inline void copy_ivec(const ivec a, ivec b)
387 static gmx_inline void ivec_sub(const ivec a, const ivec b, ivec c)
400 static gmx_inline void copy_mat(matrix a, matrix b)
402 copy_rvec(a[XX], b[XX]);
403 copy_rvec(a[YY], b[YY]);
404 copy_rvec(a[ZZ], b[ZZ]);
407 static gmx_inline void svmul(real a, const rvec v1, rvec v2)
414 static gmx_inline void dsvmul(double a, const dvec v1, dvec v2)
421 static gmx_inline real distance2(const rvec v1, const rvec v2)
423 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
426 static gmx_inline void clear_rvec(rvec a)
428 /* The ibm compiler has problems with inlining this
429 * when we use a const real variable
436 static gmx_inline void clear_dvec(dvec a)
438 /* The ibm compiler has problems with inlining this
439 * when we use a const real variable
446 static gmx_inline void clear_ivec(ivec a)
453 static gmx_inline void clear_rvecs(int n, rvec v[])
455 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
458 for (i = 0; (i < n); i++)
464 static gmx_inline void clear_mat(matrix a)
466 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
468 const real nul = 0.0;
470 a[XX][XX] = a[XX][YY] = a[XX][ZZ] = nul;
471 a[YY][XX] = a[YY][YY] = a[YY][ZZ] = nul;
472 a[ZZ][XX] = a[ZZ][YY] = a[ZZ][ZZ] = nul;
475 static gmx_inline real iprod(const rvec a, const rvec b)
477 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
480 static gmx_inline double diprod(const dvec a, const dvec b)
482 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
485 static gmx_inline int iiprod(const ivec a, const ivec b)
487 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
490 static gmx_inline real norm2(const rvec a)
492 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
495 static gmx_inline double dnorm2(const dvec a)
497 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
501 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
502 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
503 static gmx_inline double dnorm(const dvec a)
505 return sqrt(diprod(a, a));
509 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
510 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
511 static gmx_inline real norm(const rvec a)
513 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
514 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
517 #elif defined HAVE_SQRTF
518 return sqrtf(iprod(a, a));
520 return sqrt(iprod(a, a));
524 static gmx_inline real invnorm(const rvec a)
526 return gmx_invsqrt(norm2(a));
529 static gmx_inline real dinvnorm(const dvec a)
531 return gmx_invsqrt(dnorm2(a));
535 * Do _not_ use these routines to calculate the angle between two vectors
536 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
537 * is very flat close to -1 and 1, which will lead to accuracy-loss.
538 * Instead, use the new gmx_angle() function directly.
540 static gmx_inline real
541 cos_angle(const rvec a, const rvec b)
544 * ax*bx + ay*by + az*bz
545 * cos-vec (a,b) = ---------------------
550 double aa, bb, ip, ipa, ipb, ipab; /* For accuracy these must be double! */
552 ip = ipa = ipb = 0.0;
553 for (m = 0; (m < DIM); m++) /* 18 */
564 cosval = ip*gmx_invsqrt(ipab); /* 7 */
584 * Do _not_ use these routines to calculate the angle between two vectors
585 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
586 * is very flat close to -1 and 1, which will lead to accuracy-loss.
587 * Instead, use the new gmx_angle() function directly.
589 static gmx_inline real
590 cos_angle_no_table(const rvec a, const rvec b)
592 /* This version does not need the invsqrt lookup table */
595 double aa, bb, ip, ipa, ipb; /* For accuracy these must be double! */
597 ip = ipa = ipb = 0.0;
598 for (m = 0; (m < DIM); m++) /* 18 */
606 cosval = ip/sqrt(ipa*ipb); /* 12 */
621 static gmx_inline void cprod(const rvec a, const rvec b, rvec c)
623 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
624 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
625 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
628 static gmx_inline void dcprod(const dvec a, const dvec b, dvec c)
630 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
631 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
632 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
635 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
636 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
637 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
639 static gmx_inline real
640 gmx_angle(const rvec a, const rvec b)
650 return atan2(wlen, s);
653 static gmx_inline void mmul_ur0(matrix a, matrix b, matrix dest)
655 dest[XX][XX] = a[XX][XX]*b[XX][XX];
658 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
659 dest[YY][YY] = a[YY][YY]*b[YY][YY];
661 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
662 dest[ZZ][YY] = a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
663 dest[ZZ][ZZ] = a[ZZ][ZZ]*b[ZZ][ZZ];
666 static gmx_inline void mmul(matrix a, matrix b, matrix dest)
668 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
669 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
670 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
671 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
672 dest[YY][YY] = a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
673 dest[ZZ][YY] = a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
674 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
675 dest[YY][ZZ] = a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
676 dest[ZZ][ZZ] = a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
679 static gmx_inline void transpose(matrix src, matrix dest)
681 dest[XX][XX] = src[XX][XX];
682 dest[YY][XX] = src[XX][YY];
683 dest[ZZ][XX] = src[XX][ZZ];
684 dest[XX][YY] = src[YY][XX];
685 dest[YY][YY] = src[YY][YY];
686 dest[ZZ][YY] = src[YY][ZZ];
687 dest[XX][ZZ] = src[ZZ][XX];
688 dest[YY][ZZ] = src[ZZ][YY];
689 dest[ZZ][ZZ] = src[ZZ][ZZ];
692 static gmx_inline void tmmul(matrix a, matrix b, matrix dest)
694 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
695 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
696 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
697 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
698 dest[YY][XX] = a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
699 dest[YY][YY] = a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
700 dest[YY][ZZ] = a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
701 dest[ZZ][XX] = a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
702 dest[ZZ][YY] = a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
703 dest[ZZ][ZZ] = a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
706 static gmx_inline void mtmul(matrix a, matrix b, matrix dest)
708 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
709 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
710 dest[XX][YY] = a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
711 dest[XX][ZZ] = a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
712 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
713 dest[YY][YY] = a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
714 dest[YY][ZZ] = a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
715 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
716 dest[ZZ][YY] = a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
717 dest[ZZ][ZZ] = a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
720 static gmx_inline real det(matrix a)
722 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
723 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
724 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
728 static gmx_inline void m_add(matrix a, matrix b, matrix dest)
730 dest[XX][XX] = a[XX][XX]+b[XX][XX];
731 dest[XX][YY] = a[XX][YY]+b[XX][YY];
732 dest[XX][ZZ] = a[XX][ZZ]+b[XX][ZZ];
733 dest[YY][XX] = a[YY][XX]+b[YY][XX];
734 dest[YY][YY] = a[YY][YY]+b[YY][YY];
735 dest[YY][ZZ] = a[YY][ZZ]+b[YY][ZZ];
736 dest[ZZ][XX] = a[ZZ][XX]+b[ZZ][XX];
737 dest[ZZ][YY] = a[ZZ][YY]+b[ZZ][YY];
738 dest[ZZ][ZZ] = a[ZZ][ZZ]+b[ZZ][ZZ];
741 static gmx_inline void m_sub(matrix a, matrix b, matrix dest)
743 dest[XX][XX] = a[XX][XX]-b[XX][XX];
744 dest[XX][YY] = a[XX][YY]-b[XX][YY];
745 dest[XX][ZZ] = a[XX][ZZ]-b[XX][ZZ];
746 dest[YY][XX] = a[YY][XX]-b[YY][XX];
747 dest[YY][YY] = a[YY][YY]-b[YY][YY];
748 dest[YY][ZZ] = a[YY][ZZ]-b[YY][ZZ];
749 dest[ZZ][XX] = a[ZZ][XX]-b[ZZ][XX];
750 dest[ZZ][YY] = a[ZZ][YY]-b[ZZ][YY];
751 dest[ZZ][ZZ] = a[ZZ][ZZ]-b[ZZ][ZZ];
754 static gmx_inline void msmul(matrix m1, real r1, matrix dest)
756 dest[XX][XX] = r1*m1[XX][XX];
757 dest[XX][YY] = r1*m1[XX][YY];
758 dest[XX][ZZ] = r1*m1[XX][ZZ];
759 dest[YY][XX] = r1*m1[YY][XX];
760 dest[YY][YY] = r1*m1[YY][YY];
761 dest[YY][ZZ] = r1*m1[YY][ZZ];
762 dest[ZZ][XX] = r1*m1[ZZ][XX];
763 dest[ZZ][YY] = r1*m1[ZZ][YY];
764 dest[ZZ][ZZ] = r1*m1[ZZ][ZZ];
767 static gmx_inline void m_inv_ur0(matrix src, matrix dest)
769 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
770 if (fabs(tmp) <= 100*GMX_REAL_MIN)
772 gmx_fatal(FARGS, "Can not invert matrix, determinant is zero");
775 dest[XX][XX] = 1/src[XX][XX];
776 dest[YY][YY] = 1/src[YY][YY];
777 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
778 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
779 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
780 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
781 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
787 static gmx_inline void m_inv(matrix src, matrix dest)
789 const real smallreal = (real)1.0e-24;
790 const real largereal = (real)1.0e24;
797 if ((fc <= smallreal) || (fc >= largereal))
799 gmx_fatal(FARGS, "Can not invert matrix, determinant = %e", deter);
802 dest[XX][XX] = c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
803 dest[XX][YY] = -c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
804 dest[XX][ZZ] = c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
805 dest[YY][XX] = -c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
806 dest[YY][YY] = c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
807 dest[YY][ZZ] = -c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
808 dest[ZZ][XX] = c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
809 dest[ZZ][YY] = -c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
810 dest[ZZ][ZZ] = c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
813 static gmx_inline void mvmul(matrix a, const rvec src, rvec dest)
815 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
816 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
817 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
821 static gmx_inline void mvmul_ur0(matrix a, const rvec src, rvec dest)
823 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
824 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
825 dest[XX] = a[XX][XX]*src[XX];
828 static gmx_inline void tmvmul_ur0(matrix a, const rvec src, rvec dest)
830 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
831 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
832 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];
835 static gmx_inline void unitv(const rvec src, rvec dest)
839 linv = gmx_invsqrt(norm2(src));
840 dest[XX] = linv*src[XX];
841 dest[YY] = linv*src[YY];
842 dest[ZZ] = linv*src[ZZ];
845 static gmx_inline void unitv_no_table(const rvec src, rvec dest)
849 linv = 1.0/sqrt(norm2(src));
850 dest[XX] = linv*src[XX];
851 dest[YY] = linv*src[YY];
852 dest[ZZ] = linv*src[ZZ];
855 static void calc_lll(rvec box, rvec lll)
857 lll[XX] = 2.0*M_PI/box[XX];
858 lll[YY] = 2.0*M_PI/box[YY];
859 lll[ZZ] = 2.0*M_PI/box[ZZ];
862 static gmx_inline real trace(matrix m)
864 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
867 static gmx_inline real _divide_err(real a, real b, const char *file, int line)
869 if (fabs(b) <= GMX_REAL_MIN)
871 gmx_fatal(FARGS, "Dividing by zero, file %s, line %d", file, line);
876 static gmx_inline int _mod(int a, int b, char *file, int line)
880 gmx_fatal(FARGS, "Modulo zero, file %s, line %d", file, line);
885 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
886 static void m_rveccopy(int dim, rvec *a, rvec *b)
891 for (i = 0; i < dim; i++)
893 copy_rvec(a[i], b[i]);
897 /*computer matrix vectors from base vectors and angles */
898 static void matrix_convert(matrix box, rvec vec, rvec angle)
900 svmul(DEG2RAD, angle, angle);
901 box[XX][XX] = vec[XX];
902 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
903 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
904 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
905 box[ZZ][YY] = vec[ZZ]
906 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
907 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
908 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
911 #define divide_err(a, b) _divide_err((a), (b), __FILE__, __LINE__)
912 #define mod(a, b) _mod((a), (b), __FILE__, __LINE__)